9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C250H184N8O8S4 — CID 161130692

About 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 161130692) has the molecular formula C250H184N8O8S4 and a molecular weight of 3556.54 g/mol. Its IUPAC name is 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

• Compound Name: 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
• PubChem CID: 161130692
• Molecular Formula: C250H184N8O8S4
• Molecular Weight: 3556.54 g/mol
• Exact Mass: 3553.31
• IUPAC Name: 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
• SMILES: CC(C)c1ccc(N(c2cc3sc4cc(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.Cc1cc(C)cc(N(c2cc3sc4cc(N(c5cc(C)cc(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)c1.Cc1ccc(N(c2cc3sc4cc(N(c5ccc(C)c(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1C.c1ccc2c(c1)oc1c(N(c3ccc(C4CCCCC4)cc3)c3cc4sc5cc(N(c6ccc(C7CCCCC7)cc6)c6cccc7c6oc6ccccc67)c6ccccc6c5c4c4ccccc34)cccc12
• InChI: InChI=1S/C68H54N2O2S.C62H46N2O2S.2C60H42N2O2S/c1-3-17-43(18-4-1)45-33-37-47(38-34-45)69(57-29-15-27-55-51-23-11-13-31-61(51)71-67(55)57)59-41-63-65(53-25-9-7-21-49(53)59)66-54-26-10-8-22-50(54)60(42-64(66)73-63)70(48-39-35-46(36-40-48)44-19-5-2-6-20-44)58-30-16-28-56-52-24-12-14-32-62(52)72-68(56)58;1-37(2)39-27-31-41(32-28-39)63(51-23-13-21-49-45-17-9-11-25-55(45)65-61(49)51)53-35-57-59(47-19-7-5-15-43(47)53)60-48-20-8-6-16-44(48)54(36-58(60)67-57)64(42-33-29-40(30-34-42)38(3)4)52-24-14-22-50-46-18-10-12-26-56(46)66-62(50)52;1-35-27-36(2)30-39(29-35)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-31-37(3)28-38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50;1-35-27-29-39(31-37(35)3)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-30-28-36(2)38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50/h7-16,21-44H,1-6,17-20H2;5-38H,1-4H3;2*5-34H,1-4H3
• InChIKey: UMDHZZMGZGWFOB-UHFFFAOYSA-N
• XLogP: 77.21
• TPSA: 131.04 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3556.54
LogP ≤ 5	77.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?

The IUPAC name of 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 161130692) is 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

What is the SMILES notation for 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?

The canonical SMILES for 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is CC(C)c1ccc(N(c2cc3sc4cc(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.Cc1cc(C)cc(N(c2cc3sc4cc(N(c5cc(C)cc(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)c1.Cc1ccc(N(c2cc3sc4cc(N(c5ccc(C)c(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1C.c1ccc2c(c1)oc1c(N(c3ccc(C4CCCCC4)cc3)c3cc4sc5cc(N(c6ccc(C7CCCCC7)cc6)c6cccc7c6oc6ccccc67)c6ccccc6c5c4c4ccccc34)cccc12.

What is the InChIKey of 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?

The InChIKey is UMDHZZMGZGWFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2O2S.C62H46N2O2S.2C60H42N2O2S/c1-3-17-43(18-4-1)45-33-37-47(38-34-45)69(57-29-15-27-55-51-23-11-13-31-61(51)71-67(55)57)59-41-63-65(53-25-9-7-21-49(53)59)66-54-26-10-8-22-50(54)60(42-64(66)73-63)70(48-39-35-46(36-40-48)44-19-5-2-6-20-44)58-30-16-28-56-52-24-12-14-32-62(52)72-68(56)58;1-37(2)39-27-31-41(32-28-39)63(51-23-13-21-49-45-17-9-11-25-55(45)65-61(49)51)53-35-57-59(47-19-7-5-15-43(47)53)60-48-20-8-6-16-44(48)54(36-58(60)67-57)64(42-33-29-40(30-34-42)38(3)4)52-24-14-22-50-46-18-10-12-26-56(46)66-62(50)52;1-35-27-36(2)30-39(29-35)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-31-37(3)28-38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50;1-35-27-29-39(31-37(35)3)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-30-28-36(2)38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50/h7-16,21-44H,1-6,17-20H2;5-38H,1-4H3;2*5-34H,1-4H3.

What are the key properties of 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?

9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 3556.54 g/mol, XLogP of 77.21, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 161130692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).