N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine

C63H45N3 — CID 142105126

About N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine

N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine (PubChem CID 142105126) has the molecular formula C63H45N3 and a molecular weight of 844.07 g/mol. Its IUPAC name is N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine
• PubChem CID: 142105126
• Molecular Formula: C63H45N3
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.36
• IUPAC Name: N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine
• SMILES: C1=CC2c3ccccc3N(c3ccc(-c4ccc(N(c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)c5ccc6cc7ccccc7cc6c5)cc4)cc3)C2C=CC1
• InChI: InChI=1S/C63H45N3/c1-2-14-56-57-15-6-9-19-61(57)65(60(56)18-3-1)53-35-26-45(27-36-53)43-22-31-51(32-23-43)64(55-39-30-49-40-47-12-4-5-13-48(47)41-50(49)42-55)52-33-24-44(25-34-52)46-28-37-54(38-29-46)66-62-20-10-7-16-58(62)59-17-8-11-21-63(59)66/h2-42,56,60H,1H2
• InChIKey: OFRPMFKHRPHLAO-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine?

The IUPAC name of N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine (CID 142105126) is N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine.

What is the SMILES notation for N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine?

The canonical SMILES for N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine is C1=CC2c3ccccc3N(c3ccc(-c4ccc(N(c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)c5ccc6cc7ccccc7cc6c5)cc4)cc3)C2C=CC1.

What is the InChIKey of N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine?

The InChIKey is OFRPMFKHRPHLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N3/c1-2-14-56-57-15-6-9-19-61(57)65(60(56)18-3-1)53-35-26-45(27-36-53)43-22-31-51(32-23-43)64(55-39-30-49-40-47-12-4-5-13-48(47)41-50(49)42-55)52-33-24-44(25-34-52)46-28-37-54(38-29-46)66-62-20-10-7-16-58(62)59-17-8-11-21-63(59)66/h2-42,56,60H,1H2.

What are the key properties of N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine?

N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine has a molecular weight of 844.07 g/mol, XLogP of 17.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(8,10a-dihydro-5aH-cyclohepta[b]indol-5-yl)phenyl]phenyl]-N-[4-(4-carbazol-9-ylphenyl)phenyl]anthracen-2-amine is sourced from PubChem (CID 142105126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).