3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole

C48H34Br2N2 — CID 146739717

IUPAC3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole
SMILESBrC1=CC=C(c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(C6=CCC(Br)C=C6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)CC1
InChIInChI=1S/C48H34Br2N2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-13,15-19,21,23-30,37H,14,20,22H2
InChIKeyRKEVHHLNPITDMF-UHFFFAOYSA-N
MW798.62 g/mol
LogP14.11
Rot. Bonds5

About 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole

3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole (PubChem CID 146739717) has the molecular formula C48H34Br2N2 and a molecular weight of 798.62 g/mol. Its IUPAC name is 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole
PubChem CID146739717
Molecular FormulaC48H34Br2N2
Molecular Weight798.62 g/mol
Exact Mass796.11
IUPAC Name3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole
SMILESBrC1=CC=C(c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(C6=CCC(Br)C=C6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)CC1
InChIInChI=1S/C48H34Br2N2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-13,15-19,21,23-30,37H,14,20,22H2
InChIKeyRKEVHHLNPITDMF-UHFFFAOYSA-N
XLogP14.11
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.62
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-[4-(9-phenylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-1,3-dien-1-yl]aniline
CID 166723421
2-[9-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 144884764
N,N,9-triphenyl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-2-amine
CID 130241442
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
2-[(E)-2-cyclopenta-1,4-dien-1-ylethenyl]-9-phenyl-6-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]carbazole
CID 155323593
1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene
CID 145256452
9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 129054646
3,6-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-9-phenylcarbazole
CID 170283637
N-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-9-phenylcarbazol-3-yl]-N-naphthalen-1-yl-9-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)carbazol-3-amine
CID 163564194
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole (CID 146739717) is 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole is BrC1=CC=C(c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(C6=CCC(Br)C=C6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)CC1.
What is the InChIKey of 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole?
The InChIKey is RKEVHHLNPITDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34Br2N2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-13,15-19,21,23-30,37H,14,20,22H2.
What are the key properties of 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole?
3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole has a molecular weight of 798.62 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromocyclohexa-1,3-dien-1-yl)-6-[6-(4-bromocyclohexa-1,5-dien-1-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 146739717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).