3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole

C49H30N4 — CID 140708240

IUPAC3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C49H30N4/c1-50-34-21-23-36(24-22-34)52-44-16-8-5-13-38(44)41-29-32(19-26-47(41)52)33-20-27-48-42(30-33)39-14-6-10-18-46(39)53(48)37-25-28-49-43(31-37)40-15-7-9-17-45(40)51(49)35-11-3-2-4-12-35/h2-31H
InChIKeyMQWKXEHCJDNBGC-UHFFFAOYSA-N
MW674.81 g/mol
LogP13.20
Rot. Bonds4

About 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole

3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 140708240) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
PubChem CID140708240
Molecular FormulaC49H30N4
Molecular Weight674.81 g/mol
Exact Mass674.25
IUPAC Name3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C49H30N4/c1-50-34-21-23-36(24-22-34)52-44-16-8-5-13-38(44)41-29-32(19-26-47(41)52)33-20-27-48-42(30-33)39-14-6-10-18-46(39)53(48)37-25-28-49-43(31-37)40-15-7-9-17-45(40)51(49)35-11-3-2-4-12-35/h2-31H
InChIKeyMQWKXEHCJDNBGC-UHFFFAOYSA-N
XLogP13.20
TPSA19.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455093
N-(4-isocyanophenyl)-N-methyl-9-phenylcarbazol-3-amine;N-methyl-N,9-diphenylcarbazol-3-amine;N-methyl-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 165110598
2-carbazol-9-yl-9-[3-(4-isocyanophenyl)phenyl]carbazole
CID 140760413
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole (CID 140708240) is 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is MQWKXEHCJDNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-50-34-21-23-36(24-22-34)52-44-16-8-5-13-38(44)41-29-32(19-26-47(41)52)33-20-27-48-42(30-33)39-14-6-10-18-46(39)53(48)37-25-28-49-43(31-37)40-15-7-9-17-45(40)51(49)35-11-3-2-4-12-35/h2-31H.
What are the key properties of 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole?
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 674.81 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 140708240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).