5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole

C46H31N3 — CID 140822849

IUPAC5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc3c(cc1n2-c1cccc(-c2cccc(-n4c5ccccc5c5ccccc54)c2)c1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C46H31N3/c1-46(2)40-19-7-4-16-34(40)37-27-39-38-26-31(47-3)22-23-44(38)49(45(39)28-41(37)46)33-15-11-13-30(25-33)29-12-10-14-32(24-29)48-42-20-8-5-17-35(42)36-18-6-9-21-43(36)48/h4-28H,1-2H3
InChIKeyYQMSQXLWUXNRJL-UHFFFAOYSA-N
MW625.78 g/mol
LogP12.40
Rot. Bonds3

About 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole

5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 140822849) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID140822849
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc3c(cc1n2-c1cccc(-c2cccc(-n4c5ccccc5c5ccccc54)c2)c1)C(C)(C)c1ccccc1-3
InChIInChI=1S/C46H31N3/c1-46(2)40-19-7-4-16-34(40)37-27-39-38-26-31(47-3)22-23-44(38)49(45(39)28-41(37)46)33-15-11-13-30(25-33)29-12-10-14-32(24-29)48-42-20-8-5-17-35(42)36-18-6-9-21-43(36)48/h4-28H,1-2H3
InChIKeyYQMSQXLWUXNRJL-UHFFFAOYSA-N
XLogP12.40
TPSA14.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
3-[9-(9,9-dimethylfluoren-3-yl)carbazol-3-yl]-9-[3-(4-isocyanophenyl)phenyl]carbazole;3-[9-(9,9-diphenylfluoren-3-yl)carbazol-3-yl]-9-[3-(4-isocyanophenyl)phenyl]carbazole
CID 158000972
5-[3-(9,9-dimethyl-5-phenylfluoren-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 138714663
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
5-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 146534738
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
7,7-dimethyl-5-[9-(3-phenylphenyl)carbazol-1-yl]indeno[2,1-b]carbazole
CID 89472229
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole (CID 140822849) is 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc3c(cc1n2-c1cccc(-c2cccc(-n4c5ccccc5c5ccccc54)c2)c1)C(C)(C)c1ccccc1-3.
What is the InChIKey of 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is YQMSQXLWUXNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)40-19-7-4-16-34(40)37-27-39-38-26-31(47-3)22-23-44(38)49(45(39)28-41(37)46)33-15-11-13-30(25-33)29-12-10-14-32(24-29)48-42-20-8-5-17-35(42)36-18-6-9-21-43(36)48/h4-28H,1-2H3.
What are the key properties of 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole?
5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 625.78 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 140822849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).