9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole

C48H29N — CID 143424120

About 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole

9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole (PubChem CID 143424120) has the molecular formula C48H29N and a molecular weight of 619.77 g/mol. Its IUPAC name is 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole
• PubChem CID: 143424120
• Molecular Formula: C48H29N
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.23
• IUPAC Name: 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole
• SMILES: CC12c3ccccc3-c3ccc(-c4ccc5ccc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)ccc7ccc4c5c76)c1c32
• InChI: InChI=1S/C48H29N/c1-48-41-11-5-2-8-34(41)40-27-26-39(46(48)47(40)48)33-23-17-30-18-24-37-32(22-16-29-19-25-38(33)45(30)44(29)37)28-14-20-31(21-15-28)49-42-12-6-3-9-35(42)36-10-4-7-13-43(36)49/h2-27H,1H3
• InChIKey: PHXCKIIZNJBOOD-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	12.66
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 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole (CID 143424120) is 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole is CC12c3ccccc3-c3ccc(-c4ccc5ccc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)ccc7ccc4c5c76)c1c32.

What is the InChIKey of 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole?

The InChIKey is PHXCKIIZNJBOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N/c1-48-41-11-5-2-8-34(41)40-27-26-39(46(48)47(40)48)33-23-17-30-18-24-37-32(22-16-29-19-25-38(33)45(30)44(29)37)28-14-20-31(21-15-28)49-42-12-6-3-9-35(42)36-10-4-7-13-43(36)49/h2-27H,1H3.

What are the key properties of 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole?

9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole has a molecular weight of 619.77 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 143424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).