N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine

C63H46N4 — CID 144573929

About N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine

N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine (PubChem CID 144573929) has the molecular formula C63H46N4 and a molecular weight of 859.09 g/mol. Its IUPAC name is N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine.

Molecular Properties

• Compound Name: N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine
• PubChem CID: 144573929
• Molecular Formula: C63H46N4
• Molecular Weight: 859.09 g/mol
• Exact Mass: 858.37
• IUPAC Name: N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine
• SMILES: C=C/C(=C\C=C/C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc4c(c3)c3ccc5ccn(-c6ccccc6)c5c3n4-c3ccccc3)cc21
• InChI: InChI=1S/C63H46N4/c1-3-5-19-47(4-2)63(48-20-9-6-10-21-48)58-27-16-15-26-54(58)55-36-33-53(42-59(55)63)66(51-31-28-44(29-32-51)46-18-17-39-64-43-46)52-34-37-60-57(41-52)56-35-30-45-38-40-65(49-22-11-7-12-23-49)61(45)62(56)67(60)50-24-13-8-14-25-50/h3-43H,2H2,1H3/b5-3-,47-19+
• InChIKey: DUNPMQVSJBYUIC-UZUUDLHHSA-N
• XLogP: 16.26
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.09
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine?

The IUPAC name of N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine (CID 144573929) is N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine.

What is the SMILES notation for N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine?

The canonical SMILES for N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine is C=C/C(=C\C=C/C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc4c(c3)c3ccc5ccn(-c6ccccc6)c5c3n4-c3ccccc3)cc21.

What is the InChIKey of N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine?

The InChIKey is DUNPMQVSJBYUIC-UZUUDLHHSA-N. The full InChI is InChI=1S/C63H46N4/c1-3-5-19-47(4-2)63(48-20-9-6-10-21-48)58-27-16-15-26-54(58)55-36-33-53(42-59(55)63)66(51-31-28-44(29-32-51)46-18-17-39-64-43-46)52-34-37-60-57(41-52)56-35-30-45-38-40-65(49-22-11-7-12-23-49)61(45)62(56)67(60)50-24-13-8-14-25-50/h3-43H,2H2,1H3/b5-3-,47-19+.

What are the key properties of N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine?

N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine has a molecular weight of 859.09 g/mol, XLogP of 16.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylfluoren-2-yl]-1,10-diphenyl-N-(4-pyridin-3-ylphenyl)pyrrolo[2,3-a]carbazol-7-amine is sourced from PubChem (CID 144573929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).