N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine

C58H40N4 — CID 71250162

About N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine

N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine (PubChem CID 71250162) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine
• PubChem CID: 71250162
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine
• SMILES: CC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccn4)cc3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C58H40N4/c1-58(2)51-35-40(25-24-39-26-29-43(30-27-39)60(41-15-5-3-6-16-41)57-23-13-14-34-59-57)28-32-45(51)48-38-56-50(37-52(48)58)47-20-10-12-22-54(47)62(56)44-31-33-55-49(36-44)46-19-9-11-21-53(46)61(55)42-17-7-4-8-18-42/h3-23,26-38H,1-2H3
• InChIKey: ASWVKYSQLNGQJJ-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine?

The IUPAC name of N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine (CID 71250162) is N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine.

What is the SMILES notation for N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine?

The canonical SMILES for N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine is CC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccn4)cc3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine?

The InChIKey is ASWVKYSQLNGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-58(2)51-35-40(25-24-39-26-29-43(30-27-39)60(41-15-5-3-6-16-41)57-23-13-14-34-59-57)28-32-45(51)48-38-56-50(37-52(48)58)47-20-10-12-22-54(47)62(56)44-31-33-55-49(36-44)46-19-9-11-21-53(46)61(55)42-17-7-4-8-18-42/h3-23,26-38H,1-2H3.

What are the key properties of N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine?

N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine has a molecular weight of 792.99 g/mol, XLogP of 14.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 71250162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).