N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine

C130H83FN8S6+2 — CID 159049343

About N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine

N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine (PubChem CID 159049343) has the molecular formula C130H83FN8S6+2 and a molecular weight of 1968.55 g/mol. Its IUPAC name is N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine.

Molecular Properties

• Compound Name: N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
• PubChem CID: 159049343
• Molecular Formula: C130H83FN8S6+2
• Molecular Weight: 1968.55 g/mol
• Exact Mass: 1966.50
• IUPAC Name: N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
• SMILES: Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6sc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6sc54)ccc32)cc1.c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3c(c2)sc2c4ccccc4sc32)cc1
• InChI: InChI=1S/C44H28N2S2.C43H27FN3S2.C43H28N3S2/c1-3-11-31(12-4-1)45(34-24-25-37-42(28-34)48-43-36-16-8-10-18-41(36)47-44(37)43)33-22-19-29(20-23-33)30-21-26-40-38(27-30)35-15-7-9-17-39(35)46(40)32-13-5-2-6-14-32;44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-36-41(27-33)49-42-35-11-5-7-13-40(35)48-43(36)42;1-3-11-29(12-4-1)44-25-23-31(24-26-44)45(33-19-21-36-41(28-33)48-42-35-16-8-10-18-40(35)47-43(36)42)32-20-22-39-37(27-32)34-15-7-9-17-38(34)46(39)30-13-5-2-6-14-30/h1-28H;1-27H;1-28H/q;2*+1
• InChIKey: ARHGRJNRANCWMA-UHFFFAOYSA-N
• XLogP: 37.87
• TPSA: 32.27 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.55
LogP ≤ 5	37.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine?

The IUPAC name of N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine (CID 159049343) is N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine.

What is the SMILES notation for N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine?

The canonical SMILES for N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine is Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6sc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6sc54)ccc32)cc1.c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3c(c2)sc2c4ccccc4sc32)cc1.

What is the InChIKey of N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine?

The InChIKey is ARHGRJNRANCWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S2.C43H27FN3S2.C43H28N3S2/c1-3-11-31(12-4-1)45(34-24-25-37-42(28-34)48-43-36-16-8-10-18-41(36)47-44(37)43)33-22-19-29(20-23-33)30-21-26-40-38(27-30)35-15-7-9-17-39(35)46(40)32-13-5-2-6-14-32;44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-36-41(27-33)49-42-35-11-5-7-13-40(35)48-43(36)42;1-3-11-29(12-4-1)44-25-23-31(24-26-44)45(33-19-21-36-41(28-33)48-42-35-16-8-10-18-40(35)47-43(36)42)32-20-22-39-37(27-32)34-15-7-9-17-38(34)46(39)30-13-5-2-6-14-30/h1-28H;1-27H;1-28H/q;2*+1.

What are the key properties of N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine?

N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine has a molecular weight of 1968.55 g/mol, XLogP of 37.87, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9-phenyl-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-amine is sourced from PubChem (CID 159049343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).