2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine

C76H51N3O4S — CID 142611571

About 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine

2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine (PubChem CID 142611571) has the molecular formula C76H51N3O4S and a molecular weight of 1102.33 g/mol. Its IUPAC name is 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine
• PubChem CID: 142611571
• Molecular Formula: C76H51N3O4S
• Molecular Weight: 1102.33 g/mol
• Exact Mass: 1101.36
• IUPAC Name: 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine
• SMILES: COc1ccc(N(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c2ccc3c4ccc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4n(S)c3c2)cc1
• InChI: InChI=1S/C76H51N3O4S/c1-80-53-35-27-47(28-36-53)77(49-31-39-57-55-15-3-5-17-61(55)75(67(57)43-49)63-19-7-11-23-71(63)82-72-24-12-8-20-64(72)75)51-33-41-59-60-42-34-52(46-70(60)79(84)69(59)45-51)78(48-29-37-54(81-2)38-30-48)50-32-40-58-56-16-4-6-18-62(56)76(68(58)44-50)65-21-9-13-25-73(65)83-74-26-14-10-22-66(74)76/h3-46,84H,1-2H3
• InChIKey: AWIUDKJAOCNKSW-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 48.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.33
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine?

The IUPAC name of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine (CID 142611571) is 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine is COc1ccc(N(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c2ccc3c4ccc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4n(S)c3c2)cc1.

What is the InChIKey of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine?

The InChIKey is AWIUDKJAOCNKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H51N3O4S/c1-80-53-35-27-47(28-36-53)77(49-31-39-57-55-15-3-5-17-61(55)75(67(57)43-49)63-19-7-11-23-71(63)82-72-24-12-8-20-64(72)75)51-33-41-59-60-42-34-52(46-70(60)79(84)69(59)45-51)78(48-29-37-54(81-2)38-30-48)50-32-40-58-56-16-4-6-18-62(56)76(68(58)44-50)65-21-9-13-25-73(65)83-74-26-14-10-22-66(74)76/h3-46,84H,1-2H3.

What are the key properties of 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine?

2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine has a molecular weight of 1102.33 g/mol, XLogP of 19.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)-9-sulfanylcarbazole-2,7-diamine is sourced from PubChem (CID 142611571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).