2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine

C69H56N4O2S — CID 146553755

About 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine

2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine (PubChem CID 146553755) has the molecular formula C69H56N4O2S and a molecular weight of 1005.30 g/mol. Its IUPAC name is 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• PubChem CID: 146553755
• Molecular Formula: C69H56N4O2S
• Molecular Weight: 1005.30 g/mol
• Exact Mass: 1004.41
• IUPAC Name: 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• SMILES: CCn1c2cc(C)ccc2c2ccc(N(c3ccc(OC)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccc(OC)cc5)c5ccc6c7ccc(C)cc7n(CC)c6c5)ccc3-4)cc21
• InChI: InChI=1S/C69H56N4O2S/c1-7-70-63-37-43(3)17-31-55(63)57-35-25-49(41-65(57)70)72(45-19-27-51(74-5)28-20-45)47-23-33-53-54-34-24-48(40-62(54)69(61(53)39-47)59-13-9-11-15-67(59)76-68-16-12-10-14-60(68)69)73(46-21-29-52(75-6)30-22-46)50-26-36-58-56-32-18-44(4)38-64(56)71(8-2)66(58)42-50/h9-42H,7-8H2,1-6H3
• InChIKey: XNFXSDDDZWHREN-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 34.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.30
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine (CID 146553755) is 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

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

The canonical SMILES for 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine is CCn1c2cc(C)ccc2c2ccc(N(c3ccc(OC)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccc(OC)cc5)c5ccc6c7ccc(C)cc7n(CC)c6c5)ccc3-4)cc21.

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

The InChIKey is XNFXSDDDZWHREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56N4O2S/c1-7-70-63-37-43(3)17-31-55(63)57-35-25-49(41-65(57)70)72(45-19-27-51(74-5)28-20-45)47-23-33-53-54-34-24-48(40-62(54)69(61(53)39-47)59-13-9-11-15-67(59)76-68-16-12-10-14-60(68)69)73(46-21-29-52(75-6)30-22-46)50-26-36-58-56-32-18-44(4)38-64(56)71(8-2)66(58)42-50/h9-42H,7-8H2,1-6H3.

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

2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine has a molecular weight of 1005.30 g/mol, XLogP of 18.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis(9-ethyl-7-methylcarbazol-2-yl)-2-N,7-N-bis(4-methoxyphenyl)spiro[fluorene-9,9'-thioxanthene]-2,7-diamine is sourced from PubChem (CID 146553755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).