2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine

C107H80N4 — CID 118049301

About 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine

2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine (PubChem CID 118049301) has the molecular formula C107H80N4 and a molecular weight of 1421.85 g/mol. Its IUPAC name is 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine.

Molecular Properties

• Compound Name: 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine
• PubChem CID: 118049301
• Molecular Formula: C107H80N4
• Molecular Weight: 1421.85 g/mol
• Exact Mass: 1420.64
• IUPAC Name: 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine
• SMILES: CCCC1(CCC)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)ccc2-c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)cc3cc21
• InChI: InChI=1S/C107H80N4/c1-3-61-107(62-4-2)101-69-86-63-93(108(87-50-41-79(42-51-87)73-25-11-5-12-26-73)89-37-23-39-91(70-89)110-103-57-46-81(75-29-15-7-16-30-75)65-97(103)98-66-82(47-58-104(98)110)76-31-17-8-18-32-76)54-45-85(86)64-96(101)95-56-55-94(72-102(95)107)109(88-52-43-80(44-53-88)74-27-13-6-14-28-74)90-38-24-40-92(71-90)111-105-59-48-83(77-33-19-9-20-34-77)67-99(105)100-68-84(49-60-106(100)111)78-35-21-10-22-36-78/h5-60,63-72H,3-4,61-62H2,1-2H3
• InChIKey: PAEWHJLCYBFNTP-UHFFFAOYSA-N
• XLogP: 29.84
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.85
LogP ≤ 5	29.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine?

The IUPAC name of 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine (CID 118049301) is 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine.

What is the SMILES notation for 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine?

The canonical SMILES for 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine is CCCC1(CCC)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)ccc2-c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)cc3cc21.

What is the InChIKey of 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine?

The InChIKey is PAEWHJLCYBFNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H80N4/c1-3-61-107(62-4-2)101-69-86-63-93(108(87-50-41-79(42-51-87)73-25-11-5-12-26-73)89-37-23-39-91(70-89)110-103-57-46-81(75-29-15-7-16-30-75)65-97(103)98-66-82(47-58-104(98)110)76-31-17-8-18-32-76)54-45-85(86)64-96(101)95-56-55-94(72-102(95)107)109(88-52-43-80(44-53-88)74-27-13-6-14-28-74)90-38-24-40-92(71-90)111-105-59-48-83(77-33-19-9-20-34-77)67-99(105)100-68-84(49-60-106(100)111)78-35-21-10-22-36-78/h5-60,63-72H,3-4,61-62H2,1-2H3.

What are the key properties of 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine?

2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine has a molecular weight of 1421.85 g/mol, XLogP of 29.84, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,8-N-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-2-N,8-N-bis(4-phenylphenyl)-11,11-dipropylbenzo[b]fluorene-2,8-diamine is sourced from PubChem (CID 118049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).