1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

C71H50N4 — CID 163422933

About 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (PubChem CID 163422933) has the molecular formula C71H50N4 and a molecular weight of 959.21 g/mol. Its IUPAC name is 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• PubChem CID: 163422933
• Molecular Formula: C71H50N4
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.40
• IUPAC Name: 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• SMILES: CC12C=CC(N(c3ccc(N(c4ccc5cc6ccccc6cc5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4cc5ccccc5cc4c3)=CC1c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C71H50N4/c1-71-39-38-63(47-67(71)65-25-13-15-27-70(65)75(71)59-22-6-3-7-23-59)73(61-31-29-53-41-49-17-9-11-19-51(49)43-55(53)45-61)58-34-32-57(33-35-58)72(60-30-28-52-40-48-16-8-10-18-50(48)42-54(52)44-60)62-36-37-69-66(46-62)64-24-12-14-26-68(64)74(69)56-20-4-2-5-21-56/h2-47,67H,1H3
• InChIKey: AKAATOIJLRFHBY-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The IUPAC name of 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (CID 163422933) is 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The canonical SMILES for 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is CC12C=CC(N(c3ccc(N(c4ccc5cc6ccccc6cc5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccc4cc5ccccc5cc4c3)=CC1c1ccccc1N2c1ccccc1.

What is the InChIKey of 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The InChIKey is AKAATOIJLRFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H50N4/c1-71-39-38-63(47-67(71)65-25-13-15-27-70(65)75(71)59-22-6-3-7-23-59)73(61-31-29-53-41-49-17-9-11-19-51(49)43-55(53)45-61)58-34-32-57(33-35-58)72(60-30-28-52-40-48-16-8-10-18-50(48)42-54(52)44-60)62-36-37-69-66(46-62)64-24-12-14-26-68(64)74(69)56-20-4-2-5-21-56/h2-47,67H,1H3.

What are the key properties of 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine has a molecular weight of 959.21 g/mol, XLogP of 19.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 163422933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).