sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

C85H62ClN8NaOS3 — CID 158773772

About sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158773772) 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-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158773772
• 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-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC(C)(C)[O-].CS.Clc1ncnc2c1sc1ccccc12.[Na+].c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4sc4ccccc45)ccc32)cc1
• InChI: InChI=1S/C40H24N4S.C30H20N2.C10H5ClN2S.C4H9O.CH4S.Na/c1-2-10-27(11-3-1)43-33-15-7-4-12-28(33)31-22-25(18-20-35(31)43)26-19-21-36-32(23-26)29-13-5-8-16-34(29)44(36)40-39-38(41-24-42-40)30-14-6-9-17-37(30)45-39;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;11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;1-4(2,3)5;1-2;/h1-24H;1-19,31H;1-5H;1-3H3;2H,1H3;/q;;;-1;;+1
• InChIKey: IQFDJPWDGSHHEF-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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 158773772) is sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is CC(C)(C)[O-].CS.Clc1ncnc2c1sc1ccccc12.[Na+].c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4sc4ccccc45)ccc32)cc1.

What is the InChIKey of sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is IQFDJPWDGSHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S.C30H20N2.C10H5ClN2S.C4H9O.CH4S.Na/c1-2-10-27(11-3-1)43-33-15-7-4-12-28(33)31-22-25(18-20-35(31)43)26-19-21-36-32(23-26)29-13-5-8-16-34(29)44(36)40-39-38(41-24-42-40)30-14-6-9-17-37(30)45-39;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;11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;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-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

sodium;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-chloro-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine 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-[1]benzothiolo[3,2-d]pyrimidine;methanethiol;2-methylpropan-2-olate;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158773772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).