9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine

C96H74N4S2 — CID 155082756

About 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 155082756) has the molecular formula C96H74N4S2 and a molecular weight of 1347.81 g/mol. Its IUPAC name is 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

• Compound Name: 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine
• PubChem CID: 155082756
• Molecular Formula: C96H74N4S2
• Molecular Weight: 1347.81 g/mol
• Exact Mass: 1346.54
• IUPAC Name: 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine
• SMILES: Cc1cccc(N(c2ccccc2)c2cc3sc4cc(N(c5ccccc5)c5cccc(C)c5)c5cc(CC(C)c6ccc(N(c7ccccc7)c7cc8sc9cc(N(c%10ccccc%10)c%10ccc(C(C)C)cc%10)c%10ccccc%10c9c8c8ccccc78)cc6)ccc5c4c3c3ccccc23)c1
• InChI: InChI=1S/C96H74N4S2/c1-62(2)67-45-49-73(50-46-67)97(69-28-10-6-11-29-69)85-58-89-93(80-41-21-18-38-77(80)85)94-81-42-22-19-39-78(81)86(59-90(94)101-89)98(70-30-12-7-13-31-70)74-51-47-68(48-52-74)65(5)56-66-44-53-83-84(57-66)88(100(72-34-16-9-17-35-72)76-37-25-27-64(4)55-76)61-92-96(83)95-82-43-23-20-40-79(82)87(60-91(95)102-92)99(71-32-14-8-15-33-71)75-36-24-26-63(3)54-75/h6-55,57-62,65H,56H2,1-5H3
• InChIKey: QXLSMPRZWLSBJL-UHFFFAOYSA-N
• XLogP: 29.00
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.81
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine?

The IUPAC name of 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine (CID 155082756) is 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine.

What is the SMILES notation for 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine?

The canonical SMILES for 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine is Cc1cccc(N(c2ccccc2)c2cc3sc4cc(N(c5ccccc5)c5cccc(C)c5)c5cc(CC(C)c6ccc(N(c7ccccc7)c7cc8sc9cc(N(c%10ccccc%10)c%10ccc(C(C)C)cc%10)c%10ccccc%10c9c8c8ccccc78)cc6)ccc5c4c3c3ccccc23)c1.

What is the InChIKey of 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine?

The InChIKey is QXLSMPRZWLSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N4S2/c1-62(2)67-45-49-73(50-46-67)97(69-28-10-6-11-29-69)85-58-89-93(80-41-21-18-38-77(80)85)94-81-42-22-19-39-78(81)86(59-90(94)101-89)98(70-30-12-7-13-31-70)74-51-47-68(48-52-74)65(5)56-66-44-53-83-84(57-66)88(100(72-34-16-9-17-35-72)76-37-25-27-64(4)55-76)61-92-96(83)95-82-43-23-20-40-79(82)87(60-91(95)102-92)99(71-32-14-8-15-33-71)75-36-24-26-63(3)54-75/h6-55,57-62,65H,56H2,1-5H3.

What are the key properties of 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine?

9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 1347.81 g/mol, XLogP of 29.00, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,15-N-bis(3-methylphenyl)-9-N,15-N-diphenyl-6-[2-[4-(N-[15-(N-(4-propan-2-ylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]propyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 155082756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).