3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole

C93H59N7 — CID 162186622

About 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole

3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole (PubChem CID 162186622) has the molecular formula C93H59N7 and a molecular weight of 1274.54 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole
• PubChem CID: 162186622
• Molecular Formula: C93H59N7
• Molecular Weight: 1274.54 g/mol
• Exact Mass: 1273.48
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1cc(-c2cc(C)cc(C)c2)ccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C93H59N7/c1-57-49-58(2)51-60(50-57)59-39-44-91(99-87-45-40-61(95-79-30-12-4-21-65(79)66-22-5-13-31-80(66)95)53-73(87)74-54-62(41-46-88(74)99)96-81-32-14-6-23-67(81)68-24-7-15-33-82(68)96)77(52-59)93-78(94-3)29-20-38-92(93)100-89-47-42-63(97-83-34-16-8-25-69(83)70-26-9-17-35-84(70)97)55-75(89)76-56-64(43-48-90(76)100)98-85-36-18-10-27-71(85)72-28-11-19-37-86(72)98/h4-56H,1-2H3
• InChIKey: JEYHTHJQWMKYDB-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 33.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.54
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole?

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole (CID 162186622) is 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole.

What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole?

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole is [C-]#[N+]c1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1cc(-c2cc(C)cc(C)c2)ccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole?

The InChIKey is JEYHTHJQWMKYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H59N7/c1-57-49-58(2)51-60(50-57)59-39-44-91(99-87-45-40-61(95-79-30-12-4-21-65(79)66-22-5-13-31-80(66)95)53-73(87)74-54-62(41-46-88(74)99)96-81-32-14-6-23-67(81)68-24-7-15-33-82(68)96)77(52-59)93-78(94-3)29-20-38-92(93)100-89-47-42-63(97-83-34-16-8-25-69(83)70-26-9-17-35-84(70)97)55-75(89)76-56-64(43-48-90(76)100)98-85-36-18-10-27-71(85)72-28-11-19-37-86(72)98/h4-56H,1-2H3.

What are the key properties of 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole?

3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole has a molecular weight of 1274.54 g/mol, XLogP of 24.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole is sourced from PubChem (CID 162186622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).