1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine

C94H97N5O — CID 90265191

About 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine

1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine (PubChem CID 90265191) has the molecular formula C94H97N5O and a molecular weight of 1312.84 g/mol. Its IUPAC name is 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine
• PubChem CID: 90265191
• Molecular Formula: C94H97N5O
• Molecular Weight: 1312.84 g/mol
• Exact Mass: 1311.77
• IUPAC Name: 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine
• SMILES: CCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(N(c5ccc(C)cc5)c5cccc(N(c6cccc(CCCC)c6)c6cccc(CCCC)c6)c5)cc4)c4ccc(-n5c6cc(CCCC)ccc6c6ccc(CCCC)cc65)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C94H97N5O/c1-8-13-21-71-25-18-27-86(64-71)98(87-28-19-26-72(65-87)22-14-9-2)89-30-20-29-88(68-89)97(78-43-33-70(7)34-44-78)83-51-49-81(50-52-83)96(82-53-55-85(56-54-82)99-93-66-73(23-15-10-3)35-61-91(93)92-62-36-74(24-16-11-4)67-94(92)99)80-47-39-76(40-48-80)75-37-45-79(46-38-75)95(77-41-31-69(6)32-42-77)84-57-59-90(60-58-84)100-63-17-12-5/h18-20,25-62,64-68H,8-17,21-24,63H2,1-7H3
• InChIKey: PRCNIYREGXSPOR-UHFFFAOYSA-N
• XLogP: 27.50
• TPSA: 27.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.84
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine (CID 90265191) is 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine is CCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(N(c5ccc(C)cc5)c5cccc(N(c6cccc(CCCC)c6)c6cccc(CCCC)c6)c5)cc4)c4ccc(-n5c6cc(CCCC)ccc6c6ccc(CCCC)cc65)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine?

The InChIKey is PRCNIYREGXSPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H97N5O/c1-8-13-21-71-25-18-27-86(64-71)98(87-28-19-26-72(65-87)22-14-9-2)89-30-20-29-88(68-89)97(78-43-33-70(7)34-44-78)83-51-49-81(50-52-83)96(82-53-55-85(56-54-82)99-93-66-73(23-15-10-3)35-61-91(93)92-62-36-74(24-16-11-4)67-94(92)99)80-47-39-76(40-48-80)75-37-45-79(46-38-75)95(77-41-31-69(6)32-42-77)84-57-59-90(60-58-84)100-63-17-12-5/h18-20,25-62,64-68H,8-17,21-24,63H2,1-7H3.

What are the key properties of 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine?

1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 1312.84 g/mol, XLogP of 27.50, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[4-[4-(N-(4-butoxyphenyl)-4-methylanilino)phenyl]-N-[4-(2,7-dibutylcarbazol-9-yl)phenyl]anilino]phenyl]-3-N,3-N-bis(3-butylphenyl)-1-N-(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 90265191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).