9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C72H55N3 — CID 59844640

About 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 59844640) has the molecular formula C72H55N3 and a molecular weight of 962.25 g/mol. Its IUPAC name is 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• PubChem CID: 59844640
• Molecular Formula: C72H55N3
• Molecular Weight: 962.25 g/mol
• Exact Mass: 961.44
• IUPAC Name: 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• SMILES: CC(C)(C)c1ccc2c(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C72H55N3/c1-72(2,3)54-39-44-64-67(47-54)71(52-35-33-51(34-36-52)50-21-9-4-10-22-50)63-32-20-19-31-62(63)70(64)53-37-40-59(41-38-53)75-68-45-42-60(73(55-23-11-5-12-24-55)56-25-13-6-14-26-56)48-65(68)66-49-61(43-46-69(66)75)74(57-27-15-7-16-28-57)58-29-17-8-18-30-58/h4-49H,1-3H3
• InChIKey: PDDYAPRDDOGYBQ-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.25
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The IUPAC name of 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 59844640) is 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

What is the SMILES notation for 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The canonical SMILES for 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is CC(C)(C)c1ccc2c(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c2c1.

What is the InChIKey of 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The InChIKey is PDDYAPRDDOGYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55N3/c1-72(2,3)54-39-44-64-67(47-54)71(52-35-33-51(34-36-52)50-21-9-4-10-22-50)63-32-20-19-31-62(63)70(64)53-37-40-59(41-38-53)75-68-45-42-60(73(55-23-11-5-12-24-55)56-25-13-6-14-26-56)48-65(68)66-49-61(43-46-69(66)75)74(57-27-15-7-16-28-57)58-29-17-8-18-30-58/h4-49H,1-3H3.

What are the key properties of 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 962.25 g/mol, XLogP of 20.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 59844640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).