4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C60H35N3S — CID 118179725

About 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 118179725) has the molecular formula C60H35N3S and a molecular weight of 830.03 g/mol. Its IUPAC name is 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 118179725
• Molecular Formula: C60H35N3S
• Molecular Weight: 830.03 g/mol
• Exact Mass: 829.26
• IUPAC Name: 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)ccc45)ccc32)cc1
• InChI: InChI=1S/C60H35N3S/c1-2-11-40(12-3-1)61-52-18-7-5-14-43(52)50-31-36(23-29-55(50)61)38-21-26-46-47-27-22-39(34-59(47)64-58(46)33-38)37-24-30-56-51(32-37)44-15-6-8-19-53(44)62(56)41-25-28-45-49-17-10-16-48-42-13-4-9-20-54(42)63(60(48)49)57(45)35-41/h1-35H
• InChIKey: JSGPJNQWKADPIE-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 14.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.03
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 118179725) is 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)ccc45)ccc32)cc1.

What is the InChIKey of 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is JSGPJNQWKADPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S/c1-2-11-40(12-3-1)61-52-18-7-5-14-43(52)50-31-36(23-29-55(50)61)38-21-26-46-47-27-22-39(34-59(47)64-58(46)33-38)37-24-30-56-51(32-37)44-15-6-8-19-53(44)62(56)41-25-28-45-49-17-10-16-48-42-13-4-9-20-54(42)63(60(48)49)57(45)35-41/h1-35H.

What are the key properties of 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 830.03 g/mol, XLogP of 16.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 118179725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).