4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C308H208N8O12 — CID 159818822

IUPAC4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESCc1ccc(N(c2cc3c4cc(N(c5ccc(C)cc5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)cc1.Cc1cccc(N(c2cc3c4cc(N(c5cccc(C)c5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)c1.Cc1ccccc1-c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3cc4c5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3-c3ccccc3)c3cc4c5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12
InChIInChI=1S/2C82H54N2O3.2C72H50N2O3/c1-51-23-9-11-33-59(51)63-39-19-41-67-69-43-21-45-73(81(69)86-77(63)67)83(57-31-17-29-55(47-57)53-25-5-3-6-26-53)75-49-71-72-50-76(62-36-14-16-38-66(62)80(72)85-79(71)65-37-15-13-35-61(65)75)84(58-32-18-30-56(48-58)54-27-7-4-8-28-54)74-46-22-44-70-68-42-20-40-64(78(68)87-82(70)74)60-34-12-10-24-52(60)2;1-51-25-9-11-31-55(51)61-39-21-41-65-67-43-23-47-73(81(67)86-77(61)65)83(71-45-19-17-33-57(71)53-27-5-3-6-28-53)75-49-69-70-50-76(60-36-14-16-38-64(60)80(70)85-79(69)63-37-15-13-35-59(63)75)84(72-46-20-18-34-58(72)54-29-7-4-8-30-54)74-48-24-44-68-66-42-22-40-62(78(66)87-82(68)74)56-32-12-10-26-52(56)2;1-43-19-13-23-47(39-43)73(63-37-17-35-59-57-33-15-31-53(67(57)76-71(59)63)49-25-7-5-21-45(49)3)65-41-61-62-42-66(52-28-10-12-30-56(52)70(62)75-69(61)55-29-11-9-27-51(55)65)74(48-24-14-20-44(2)40-48)64-38-18-36-60-58-34-16-32-54(68(58)77-72(60)64)50-26-8-6-22-46(50)4;1-43-33-37-47(38-34-43)73(63-31-15-29-59-57-27-13-25-53(67(57)76-71(59)63)49-19-7-5-17-45(49)3)65-41-61-62-42-66(52-22-10-12-24-56(52)70(62)75-69(61)55-23-11-9-21-51(55)65)74(48-39-35-44(2)36-40-48)64-32-16-30-60-58-28-14-26-54(68(58)77-72(60)64)50-20-8-6-18-46(50)4/h2*3-50H,1-2H3;2*5-42H,1-4H3
InChIKeyNLYUYXQPHRPRRZ-UHFFFAOYSA-N
MW4213.10 g/mol
LogP90.23
Rot. Bonds36

About 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 159818822) has the molecular formula C308H208N8O12 and a molecular weight of 4213.10 g/mol. Its IUPAC name is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

Compound Name4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
PubChem CID159818822
Molecular FormulaC308H208N8O12
Molecular Weight4213.10 g/mol
Exact Mass4209.59
IUPAC Name4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESCc1ccc(N(c2cc3c4cc(N(c5ccc(C)cc5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)cc1.Cc1cccc(N(c2cc3c4cc(N(c5cccc(C)c5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)c1.Cc1ccccc1-c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3cc4c5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3-c3ccccc3)c3cc4c5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12
InChIInChI=1S/2C82H54N2O3.2C72H50N2O3/c1-51-23-9-11-33-59(51)63-39-19-41-67-69-43-21-45-73(81(69)86-77(63)67)83(57-31-17-29-55(47-57)53-25-5-3-6-26-53)75-49-71-72-50-76(62-36-14-16-38-66(62)80(72)85-79(71)65-37-15-13-35-61(65)75)84(58-32-18-30-56(48-58)54-27-7-4-8-28-54)74-46-22-44-70-68-42-20-40-64(78(68)87-82(70)74)60-34-12-10-24-52(60)2;1-51-25-9-11-31-55(51)61-39-21-41-65-67-43-23-47-73(81(67)86-77(61)65)83(71-45-19-17-33-57(71)53-27-5-3-6-28-53)75-49-69-70-50-76(60-36-14-16-38-64(60)80(70)85-79(69)63-37-15-13-35-59(63)75)84(72-46-20-18-34-58(72)54-29-7-4-8-30-54)74-48-24-44-68-66-42-22-40-62(78(66)87-82(68)74)56-32-12-10-26-52(56)2;1-43-19-13-23-47(39-43)73(63-37-17-35-59-57-33-15-31-53(67(57)76-71(59)63)49-25-7-5-21-45(49)3)65-41-61-62-42-66(52-28-10-12-30-56(52)70(62)75-69(61)55-29-11-9-27-51(55)65)74(48-24-14-20-44(2)40-48)64-38-18-36-60-58-34-16-32-54(68(58)77-72(60)64)50-26-8-6-22-46(50)4;1-43-33-37-47(38-34-43)73(63-31-15-29-59-57-27-13-25-53(67(57)76-71(59)63)49-19-7-5-17-45(49)3)65-41-61-62-42-66(52-22-10-12-24-56(52)70(62)75-69(61)55-23-11-9-21-51(55)65)74(48-39-35-44(2)36-40-48)64-32-16-30-60-58-28-14-26-54(68(58)77-72(60)64)50-20-8-6-18-46(50)4/h2*3-50H,1-2H3;2*5-42H,1-4H3
InChIKeyNLYUYXQPHRPRRZ-UHFFFAOYSA-N
XLogP90.23
TPSA183.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms328
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004213.10
LogP ≤ 590.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The IUPAC name of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 159818822) is 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.
What is the SMILES notation for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The canonical SMILES for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is Cc1ccc(N(c2cc3c4cc(N(c5ccc(C)cc5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)cc1.Cc1cccc(N(c2cc3c4cc(N(c5cccc(C)c5)c5cccc6c5oc5c(-c7ccccc7C)cccc56)c5ccccc5c4oc3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4C)cccc23)c1.Cc1ccccc1-c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3cc4c5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3-c3ccccc3)c3cc4c5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.
What is the InChIKey of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The InChIKey is NLYUYXQPHRPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C82H54N2O3.2C72H50N2O3/c1-51-23-9-11-33-59(51)63-39-19-41-67-69-43-21-45-73(81(69)86-77(63)67)83(57-31-17-29-55(47-57)53-25-5-3-6-26-53)75-49-71-72-50-76(62-36-14-16-38-66(62)80(72)85-79(71)65-37-15-13-35-61(65)75)84(58-32-18-30-56(48-58)54-27-7-4-8-28-54)74-46-22-44-70-68-42-20-40-64(78(68)87-82(70)74)60-34-12-10-24-52(60)2;1-51-25-9-11-31-55(51)61-39-21-41-65-67-43-23-47-73(81(67)86-77(61)65)83(71-45-19-17-33-57(71)53-27-5-3-6-28-53)75-49-69-70-50-76(60-36-14-16-38-64(60)80(70)85-79(69)63-37-15-13-35-59(63)75)84(72-46-20-18-34-58(72)54-29-7-4-8-30-54)74-48-24-44-68-66-42-22-40-62(78(66)87-82(68)74)56-32-12-10-26-52(56)2;1-43-19-13-23-47(39-43)73(63-37-17-35-59-57-33-15-31-53(67(57)76-71(59)63)49-25-7-5-21-45(49)3)65-41-61-62-42-66(52-28-10-12-30-56(52)70(62)75-69(61)55-29-11-9-27-51(55)65)74(48-24-14-20-44(2)40-48)64-38-18-36-60-58-34-16-32-54(68(58)77-72(60)64)50-26-8-6-22-46(50)4;1-43-33-37-47(38-34-43)73(63-31-15-29-59-57-27-13-25-53(67(57)76-71(59)63)49-19-7-5-17-45(49)3)65-41-61-62-42-66(52-22-10-12-24-56(52)70(62)75-69(61)55-23-11-9-21-51(55)65)74(48-39-35-44(2)36-40-48)64-32-16-30-60-58-28-14-26-54(68(58)77-72(60)64)50-20-8-6-18-46(50)4/h2*3-50H,1-2H3;2*5-42H,1-4H3.
What are the key properties of 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 4213.10 g/mol, XLogP of 90.23, 36 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 159818822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).