3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole

C49H31N3 — CID 140774327

IUPAC3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C49H31N3/c1-50-45-23-11-7-19-40(45)39-18-6-5-17-38(39)35-29-34(30-37(31-35)52-46-24-12-8-20-41(46)42-21-9-13-25-47(42)52)33-27-28-49-44(32-33)43-22-10-14-26-48(43)51(49)36-15-3-2-4-16-36/h2-32H
InChIKeyBACVSEYJXJALOH-UHFFFAOYSA-N
MW661.81 g/mol
LogP13.43
Rot. Bonds5

About 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole

3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole (PubChem CID 140774327) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole
PubChem CID140774327
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C49H31N3/c1-50-45-23-11-7-19-40(45)39-18-6-5-17-38(39)35-29-34(30-37(31-35)52-46-24-12-8-20-41(46)42-21-9-13-25-47(42)52)33-27-28-49-44(32-33)43-22-10-14-26-48(43)51(49)36-15-3-2-4-16-36/h2-32H
InChIKeyBACVSEYJXJALOH-UHFFFAOYSA-N
XLogP13.43
TPSA14.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 513.43
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

3-[3-[2-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 126764075
3-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole;3-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 158212129
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 161445204
1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 140877419
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590375
3-[3-[2-[9-(3,5-dinaphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]-9-phenylcarbazole
CID 126764159
3,6-diphenyl-9-[3-phenyl-5-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084408
3-phenyl-9-[3-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492182
9-phenyl-3-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[2-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole;9-phenyl-3-[2-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole;9-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole;9-phenyl-3-[3-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole;9-phenyl-3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole
CID 160831831

Frequently Asked Questions

What is the IUPAC name of 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole (CID 140774327) is 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole is [C-]#[N+]c1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole?
The InChIKey is BACVSEYJXJALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-50-45-23-11-7-19-40(45)39-18-6-5-17-38(39)35-29-34(30-37(31-35)52-46-24-12-8-20-41(46)42-21-9-13-25-47(42)52)33-27-28-49-44(32-33)43-22-10-14-26-48(43)51(49)36-15-3-2-4-16-36/h2-32H.
What are the key properties of 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole?
3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 661.81 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 140774327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).