2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

C55H44N4 — CID 134445079

About 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (PubChem CID 134445079) has the molecular formula C55H44N4 and a molecular weight of 760.99 g/mol. Its IUPAC name is 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
• PubChem CID: 134445079
• Molecular Formula: C55H44N4
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.36
• IUPAC Name: 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
• SMILES: CC1=CC=C(N(C2=CCC(C)C=C2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)CC1
• InChI: InChI=1S/C55H44N4/c1-35-5-15-41(16-6-35)58(42-17-7-36(2)8-18-42)45-23-27-49-50-28-24-46(59(43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44)32-54(50)55(53(49)31-45)51-29-39(33-56)13-25-47(51)48-26-14-40(34-57)30-52(48)55/h5-9,11,13-21,23-32,37H,10,12,22H2,1-4H3
• InChIKey: QTRMCNNAVXMLIV-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The IUPAC name of 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (CID 134445079) is 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

What is the SMILES notation for 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The canonical SMILES for 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is CC1=CC=C(N(C2=CCC(C)C=C2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)CC1.

What is the InChIKey of 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The InChIKey is QTRMCNNAVXMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4/c1-35-5-15-41(16-6-35)58(42-17-7-36(2)8-18-42)45-23-27-49-50-28-24-46(59(43-19-9-37(3)10-20-43)44-21-11-38(4)12-22-44)32-54(50)55(53(49)31-45)51-29-39(33-56)13-25-47(51)48-26-14-40(34-57)30-52(48)55/h5-9,11,13-21,23-32,37H,10,12,22H2,1-4H3.

What are the key properties of 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile has a molecular weight of 760.99 g/mol, XLogP of 13.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[(4-methylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)amino]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is sourced from PubChem (CID 134445079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).