sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C85H62ClN8NaOS3 — CID 158884540

About sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158884540) has the molecular formula C85H62ClN8NaOS3 and a molecular weight of 1366.13 g/mol. Its IUPAC name is sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 158884540
• Molecular Formula: C85H62ClN8NaOS3
• Molecular Weight: 1366.13 g/mol
• Exact Mass: 1364.38
• IUPAC Name: sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CC(C)(C)[O-].CS.Clc1ccc2sc3cccnc3c2n1.[Na+].c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6cccnc6c5n4)ccc32)cc1
• InChI: InChI=1S/C40H24N4S.C30H20N2.C10H5ClN2S.C4H9O.CH4S.Na/c1-2-9-27(10-3-1)43-32-13-6-4-11-28(32)30-23-25(16-18-34(30)43)26-17-19-35-31(24-26)29-12-5-7-14-33(29)44(35)38-21-20-37-40(42-38)39-36(45-37)15-8-22-41-39;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;11-8-4-3-7-10(13-8)9-6(14-7)2-1-5-12-9;1-4(2,3)5;1-2;/h1-24H;1-19,31H;1-5H;1-3H3;2H,1H3;/q;;;-1;;+1
• InChIKey: JDLKNBFLYVIUJC-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.13
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158884540) is sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)(C)[O-].CS.Clc1ccc2sc3cccnc3c2n1.[Na+].c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6cccnc6c5n4)ccc32)cc1.

What is the InChIKey of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is JDLKNBFLYVIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S.C30H20N2.C10H5ClN2S.C4H9O.CH4S.Na/c1-2-9-27(10-3-1)43-32-13-6-4-11-28(32)30-23-25(16-18-34(30)43)26-17-19-35-31(24-26)29-12-5-7-14-33(29)44(35)38-21-20-37-40(42-38)39-36(45-37)15-8-22-41-39;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;11-8-4-3-7-10(13-8)9-6(14-7)2-1-5-12-9;1-4(2,3)5;1-2;/h1-24H;1-19,31H;1-5H;1-3H3;2H,1H3;/q;;;-1;;+1.

What are the key properties of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1366.13 g/mol, XLogP of 19.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158884540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).