1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine

C72H55N3 — CID 87174603

About 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine

1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine (PubChem CID 87174603) has the molecular formula C72H55N3 and a molecular weight of 962.25 g/mol. Its IUPAC name is 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
• PubChem CID: 87174603
• Molecular Formula: C72H55N3
• Molecular Weight: 962.25 g/mol
• Exact Mass: 961.44
• IUPAC Name: 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21
• InChI: InChI=1S/C72H55N3/c1-71(2)65-29-17-14-26-59(65)61-39-37-55(46-67(61)71)73(52-22-10-6-11-23-52)57-42-51(43-58(45-57)74(53-24-12-7-13-25-53)56-38-40-62-60-27-15-18-30-66(60)72(3,4)68(62)47-56)50-34-41-70-64(44-50)63-28-16-19-31-69(63)75(70)54-35-32-49(33-36-54)48-20-8-5-9-21-48/h5-47H,1-4H3
• InChIKey: UXKNXPHXIAEZSX-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.25
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine (CID 87174603) is 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21.

What is the InChIKey of 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The InChIKey is UXKNXPHXIAEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55N3/c1-71(2)65-29-17-14-26-59(65)61-39-37-55(46-67(61)71)73(52-22-10-6-11-23-52)57-42-51(43-58(45-57)74(53-24-12-7-13-25-53)56-38-40-62-60-27-15-18-30-66(60)72(3,4)68(62)47-56)50-34-41-70-64(44-50)63-28-16-19-31-69(63)75(70)54-35-32-49(33-36-54)48-20-8-5-9-21-48/h5-47H,1-4H3.

What are the key properties of 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine has a molecular weight of 962.25 g/mol, XLogP of 19.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 87174603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).