2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine

C78H60N4S3 — CID 146553750

About 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine

2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine (PubChem CID 146553750) has the molecular formula C78H60N4S3 and a molecular weight of 1149.57 g/mol. Its IUPAC name is 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• PubChem CID: 146553750
• Molecular Formula: C78H60N4S3
• Molecular Weight: 1149.57 g/mol
• Exact Mass: 1148.40
• IUPAC Name: 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• SMILES: C=C(/C=C\c1c(C)n(CC)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccccc5)c5ccc6c7ccc(Sc8ccccc8)cc7n(CC)c6c5)ccc3-4)ccc12)Sc1ccccc1
• InChI: InChI=1S/C78H60N4S3/c1-5-79-53(4)63(41-35-52(3)83-60-27-15-9-16-28-60)66-44-38-58(49-73(66)79)81(54-23-11-7-12-24-54)56-36-42-64-65-43-37-57(48-72(65)78(71(64)47-56)69-31-19-21-33-76(69)85-77-34-22-20-32-70(77)78)82(55-25-13-8-14-26-55)59-39-45-67-68-46-40-62(84-61-29-17-10-18-30-61)51-75(68)80(6-2)74(67)50-59/h7-51H,3,5-6H2,1-2,4H3/b41-35-
• InChIKey: CHGJEPDMHNGYLP-LCNSVZBRSA-N
• XLogP: 22.34
• TPSA: 16.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.57
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The IUPAC name of 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine (CID 146553750) is 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

What is the SMILES notation for 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The canonical SMILES for 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine is C=C(/C=C\c1c(C)n(CC)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccccc5)c5ccc6c7ccc(Sc8ccccc8)cc7n(CC)c6c5)ccc3-4)ccc12)Sc1ccccc1.

What is the InChIKey of 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The InChIKey is CHGJEPDMHNGYLP-LCNSVZBRSA-N. The full InChI is InChI=1S/C78H60N4S3/c1-5-79-53(4)63(41-35-52(3)83-60-27-15-9-16-28-60)66-44-38-58(49-73(66)79)81(54-23-11-7-12-24-54)56-36-42-64-65-43-37-57(48-72(65)78(71(64)47-56)69-31-19-21-33-76(69)85-77-34-22-20-32-70(77)78)82(55-25-13-8-14-26-55)59-39-45-67-68-46-40-62(84-61-29-17-10-18-30-61)51-75(68)80(6-2)74(67)50-59/h7-51H,3,5-6H2,1-2,4H3/b41-35-.

What are the key properties of 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine has a molecular weight of 1149.57 g/mol, XLogP of 22.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-ethyl-2-methyl-3-[(1Z)-3-phenylsulfanylbuta-1,3-dienyl]indol-6-yl]-7-N-(9-ethyl-7-phenylsulfanylcarbazol-2-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine is sourced from PubChem (CID 146553750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).