4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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

C240H156N8O6S4 — CID 159147533

About 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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

4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 159147533) has the molecular formula C240H156N8O6S4 and a molecular weight of 3376.21 g/mol. Its IUPAC name is 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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: 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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: 159147533
• Molecular Formula: C240H156N8O6S4
• Molecular Weight: 3376.21 g/mol
• Exact Mass: 3373.10
• IUPAC Name: 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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: Cc1ccc(C)c(N(c2cc3c4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)c5ccccc5c4sc3c3ccccc23)c2cccc3c2oc2ccccc23)c1.c1ccc(-c2cccc(N(c3cc4c5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)c6ccccc6c5sc4c4ccccc34)c3cccc4c3oc3ccccc34)c2)cc1.c1ccc(-c2ccccc2N(c2cc3c4cc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)c5ccccc5c4sc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc3sc4cc(N(c5ccccc5)c5ccccc5)c5ccccc5c4c3c3ccccc23)cc1
• InChI: InChI=1S/2C68H42N2O2S.C60H42N2O2S.C44H30N2S/c1-3-21-43(22-4-1)45-25-11-15-35-57(45)69(59-37-19-33-51-49-29-13-17-39-63(49)71-65(51)59)61-41-55-56-42-62(48-28-8-10-32-54(48)68(56)73-67(55)53-31-9-7-27-47(53)61)70(58-36-16-12-26-46(58)44-23-5-2-6-24-44)60-38-20-34-52-50-30-14-18-40-64(50)72-66(52)60;1-3-19-43(20-4-1)45-23-15-25-47(39-45)69(59-35-17-33-53-51-29-11-13-37-63(51)71-65(53)59)61-41-57-58-42-62(50-28-8-10-32-56(50)68(58)73-67(57)55-31-9-7-27-49(55)61)70(48-26-16-24-46(40-48)44-21-5-2-6-22-44)60-36-18-34-54-52-30-12-14-38-64(52)72-66(54)60;1-35-27-29-37(3)51(31-35)61(49-23-13-21-43-41-17-9-11-25-55(41)63-57(43)49)53-33-47-48-34-54(40-16-6-8-20-46(40)60(48)65-59(47)45-19-7-5-15-39(45)53)62(52-32-36(2)28-30-38(52)4)50-24-14-22-44-42-18-10-12-26-56(42)64-58(44)50;1-5-17-31(18-6-1)45(32-19-7-2-8-20-32)39-29-41-43(37-27-15-13-25-35(37)39)44-38-28-16-14-26-36(38)40(30-42(44)47-41)46(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h2*1-42H;5-34H,1-4H3;1-30H
• InChIKey: KIWJPRPSNKBGGS-UHFFFAOYSA-N
• XLogP: 72.50
• TPSA: 104.76 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3376.21
LogP ≤ 5	72.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 159147533) is 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 Cc1ccc(C)c(N(c2cc3c4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)c5ccccc5c4sc3c3ccccc23)c2cccc3c2oc2ccccc23)c1.c1ccc(-c2cccc(N(c3cc4c5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)c6ccccc6c5sc4c4ccccc34)c3cccc4c3oc3ccccc34)c2)cc1.c1ccc(-c2ccccc2N(c2cc3c4cc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)c5ccccc5c4sc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc3sc4cc(N(c5ccccc5)c5ccccc5)c5ccccc5c4c3c3ccccc23)cc1.

What is the InChIKey of 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 KIWJPRPSNKBGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C68H42N2O2S.C60H42N2O2S.C44H30N2S/c1-3-21-43(22-4-1)45-25-11-15-35-57(45)69(59-37-19-33-51-49-29-13-17-39-63(49)71-65(51)59)61-41-55-56-42-62(48-28-8-10-32-54(48)68(56)73-67(55)53-31-9-7-27-47(53)61)70(58-36-16-12-26-46(58)44-23-5-2-6-24-44)60-38-20-34-52-50-30-14-18-40-64(50)72-66(52)60;1-3-19-43(20-4-1)45-23-15-25-47(39-45)69(59-35-17-33-53-51-29-11-13-37-63(51)71-65(53)59)61-41-57-58-42-62(50-28-8-10-32-56(50)68(58)73-67(57)55-31-9-7-27-49(55)61)70(48-26-16-24-46(40-48)44-21-5-2-6-22-44)60-36-18-34-54-52-30-12-14-38-64(52)72-66(54)60;1-35-27-29-37(3)51(31-35)61(49-23-13-21-43-41-17-9-11-25-55(41)63-57(43)49)53-33-47-48-34-54(40-16-6-8-20-46(40)60(48)65-59(47)45-19-7-5-15-39(45)53)62(52-32-36(2)28-30-38(52)4)50-24-14-22-44-42-18-10-12-26-56(42)64-58(44)50;1-5-17-31(18-6-1)45(32-19-7-2-8-20-32)39-29-41-43(37-27-15-13-25-35(37)39)44-38-28-16-14-26-36(38)40(30-42(44)47-41)46(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h2*1-42H;5-34H,1-4H3;1-30H.

What are the key properties of 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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?

4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 3376.21 g/mol, XLogP of 72.50, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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;9-N,9-N,15-N,15-N-tetraphenyl-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 159147533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).