16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

C69H41N3S — CID 156514639

About 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (PubChem CID 156514639) has the molecular formula C69H41N3S and a molecular weight of 944.18 g/mol. Its IUPAC name is 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
• PubChem CID: 156514639
• Molecular Formula: C69H41N3S
• Molecular Weight: 944.18 g/mol
• Exact Mass: 943.30
• IUPAC Name: 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cc8c(sc9ccc%10ccccc%10c98)c8nc9c%10ccc%11ccccc%11c%10ccc9n78)cc6)c6ccccc56)cc4)ccc32)cc1
• InChI: InChI=1S/C69H41N3S/c1-2-14-49(15-3-1)71-61-21-11-10-20-57(61)59-40-48(31-37-62(59)71)42-22-24-45(25-23-42)51-34-35-52(55-19-9-8-18-54(51)55)46-26-28-47(29-27-46)64-41-60-66-53-17-7-5-13-44(53)32-39-65(66)73-68(60)69-70-67-58-33-30-43-12-4-6-16-50(43)56(58)36-38-63(67)72(64)69/h1-41H
• InChIKey: WARASQVPFZVWEF-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.18
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The IUPAC name of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (CID 156514639) is 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.

What is the SMILES notation for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The canonical SMILES for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cc8c(sc9ccc%10ccccc%10c98)c8nc9c%10ccc%11ccccc%11c%10ccc9n78)cc6)c6ccccc56)cc4)ccc32)cc1.

What is the InChIKey of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The InChIKey is WARASQVPFZVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H41N3S/c1-2-14-49(15-3-1)71-61-21-11-10-20-57(61)59-40-48(31-37-62(59)71)42-22-24-45(25-23-42)51-34-35-52(55-19-9-8-18-54(51)55)46-26-28-47(29-27-46)64-41-60-66-53-17-7-5-13-44(53)32-39-65(66)73-68(60)69-70-67-58-33-30-43-12-4-6-16-50(43)56(58)36-38-63(67)72(64)69/h1-41H.

What are the key properties of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene has a molecular weight of 944.18 g/mol, XLogP of 19.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is sourced from PubChem (CID 156514639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).