7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole

C55H37N — CID 176780512

About 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole

7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole (PubChem CID 176780512) has the molecular formula C55H37N and a molecular weight of 711.91 g/mol. Its IUPAC name is 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole
• PubChem CID: 176780512
• Molecular Formula: C55H37N
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6ccc7c(-c8ccccc8-c8ccccc8)ccc8ccc5c6c87)c4)c3cc21
• InChI: InChI=1S/C55H37N/c1-55(2)49-21-10-8-19-43(49)47-32-48-44-20-9-11-22-51(44)56(52(48)33-50(47)55)38-16-12-15-37(31-38)40-27-23-35-26-30-46-42(28-24-36-25-29-45(40)53(35)54(36)46)41-18-7-6-17-39(41)34-13-4-3-5-14-34/h3-33H,1-2H3
• InChIKey: CAFSVUXBPPGGKK-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole?

The IUPAC name of 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole (CID 176780512) is 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole?

The canonical SMILES for 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6ccc7c(-c8ccccc8-c8ccccc8)ccc8ccc5c6c87)c4)c3cc21.

What is the InChIKey of 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole?

The InChIKey is CAFSVUXBPPGGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N/c1-55(2)49-21-10-8-19-43(49)47-32-48-44-20-9-11-22-51(44)56(52(48)33-50(47)55)38-16-12-15-37(31-38)40-27-23-35-26-30-46-42(28-24-36-25-29-45(40)53(35)54(36)46)41-18-7-6-17-39(41)34-13-4-3-5-14-34/h3-33H,1-2H3.

What are the key properties of 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole?

7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole has a molecular weight of 711.91 g/mol, XLogP of 14.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 176780512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).