9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine

C109H83N7 — CID 134387493

About 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine

9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine (PubChem CID 134387493) has the molecular formula C109H83N7 and a molecular weight of 1490.91 g/mol. Its IUPAC name is 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
• PubChem CID: 134387493
• Molecular Formula: C109H83N7
• Molecular Weight: 1490.91 g/mol
• Exact Mass: 1489.67
• IUPAC Name: 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
• SMILES: CCn1c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2c2cc(N(c3ccccc3)c3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccc(N(c8ccccc8)c8cccc(C)c8)cc7)c7ccc(N(c8ccccc8)c8cccc(C)c8)cc7)cc6)cc5C)c5cccc6ccc3c4c65)ccc21
• InChI: InChI=1S/C109H83N7/c1-5-110-104-67-62-95(115(84-38-17-9-18-39-84)106-46-26-30-78-29-21-22-44-98(78)106)73-102(104)103-74-96(63-68-105(103)110)116(85-40-19-10-20-41-85)107-66-48-80-72-101(99-45-25-31-79-47-64-100(107)109(80)108(79)99)97-65-61-94(71-77(97)4)114(83-36-15-8-16-37-83)91-59-53-88(54-60-91)111(86-49-55-89(56-50-86)112(81-32-11-6-12-33-81)92-42-23-27-75(2)69-92)87-51-57-90(58-52-87)113(82-34-13-7-14-35-82)93-43-24-28-76(3)70-93/h6-74H,5H2,1-4H3
• InChIKey: RCEHWSYCJGKJJI-UHFFFAOYSA-N
• XLogP: 31.28
• TPSA: 24.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1490.91
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?

The IUPAC name of 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine (CID 134387493) is 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine.

What is the SMILES notation for 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?

The canonical SMILES for 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine is CCn1c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2c2cc(N(c3ccccc3)c3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccc(N(c8ccccc8)c8cccc(C)c8)cc7)c7ccc(N(c8ccccc8)c8cccc(C)c8)cc7)cc6)cc5C)c5cccc6ccc3c4c65)ccc21.

What is the InChIKey of 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?

The InChIKey is RCEHWSYCJGKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H83N7/c1-5-110-104-67-62-95(115(84-38-17-9-18-39-84)106-46-26-30-78-29-21-22-44-98(78)106)73-102(104)103-74-96(63-68-105(103)110)116(85-40-19-10-20-41-85)107-66-48-80-72-101(99-45-25-31-79-47-64-100(107)109(80)108(79)99)97-65-61-94(71-77(97)4)114(83-36-15-8-16-37-83)91-59-53-88(54-60-91)111(86-49-55-89(56-50-86)112(81-32-11-6-12-33-81)92-42-23-27-75(2)69-92)87-51-57-90(58-52-87)113(82-34-13-7-14-35-82)93-43-24-28-76(3)70-93/h6-74H,5H2,1-4H3.

What are the key properties of 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?

9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine has a molecular weight of 1490.91 g/mol, XLogP of 31.28, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-3-N-[5-[2-methyl-4-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine is sourced from PubChem (CID 134387493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).