2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine

C79H58N4O2 — CID 155473563

About 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine

2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine (PubChem CID 155473563) has the molecular formula C79H58N4O2 and a molecular weight of 1095.36 g/mol. Its IUPAC name is 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine
• PubChem CID: 155473563
• Molecular Formula: C79H58N4O2
• Molecular Weight: 1095.36 g/mol
• Exact Mass: 1094.46
• IUPAC Name: 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)ccc2-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)cc21
• InChI: InChI=1S/C79H58N4O2/c1-77(2)65-43-53(82(51-29-23-49(24-30-51)75-80-69-19-11-13-21-71(69)84-75)55-35-41-61-63-37-27-47-15-7-9-17-57(47)73(63)78(3,4)67(61)45-55)33-39-59(65)60-40-34-54(44-66(60)77)83(52-31-25-50(26-32-52)76-81-70-20-12-14-22-72(70)85-76)56-36-42-62-64-38-28-48-16-8-10-18-58(48)74(64)79(5,6)68(62)46-56/h7-46H,1-6H3
• InChIKey: PZFHYDTZQCIJKV-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 58.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.36
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine?

The IUPAC name of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine (CID 155473563) is 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine is CC1(C)c2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)ccc2-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)cc21.

What is the InChIKey of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine?

The InChIKey is PZFHYDTZQCIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H58N4O2/c1-77(2)65-43-53(82(51-29-23-49(24-30-51)75-80-69-19-11-13-21-71(69)84-75)55-35-41-61-63-37-27-47-15-7-9-17-57(47)73(63)78(3,4)67(61)45-55)33-39-59(65)60-40-34-54(44-66(60)77)83(52-31-25-50(26-32-52)76-81-70-20-12-14-22-72(70)85-76)56-36-42-62-64-38-28-48-16-8-10-18-58(48)74(64)79(5,6)68(62)46-56/h7-46H,1-6H3.

What are the key properties of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine?

2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine has a molecular weight of 1095.36 g/mol, XLogP of 21.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-2-N,7-N-bis(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluorene-2,7-diamine is sourced from PubChem (CID 155473563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).