2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline

C42H29N3 — CID 144827866

IUPAC2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline
SMILESC1=CC(c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc3c2ccc2ccccc23)=CCC1
InChIInChI=1S/C42H29N3/c1-2-11-31(12-3-1)40-37-27-24-30-10-4-5-13-34(30)41(37)44-42(43-40)32-20-18-28(19-21-32)29-22-25-33(26-23-29)45-38-16-8-6-14-35(38)36-15-7-9-17-39(36)45/h2,4-27H,1,3H2
InChIKeySXLSNXUHDCJMLS-UHFFFAOYSA-N
MW575.72 g/mol
LogP10.95
Rot. Bonds4

About 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline

2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline (PubChem CID 144827866) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline
PubChem CID144827866
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline
SMILESC1=CC(c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc3c2ccc2ccccc23)=CCC1
InChIInChI=1S/C42H29N3/c1-2-11-31(12-3-1)40-37-27-24-30-10-4-5-13-34(30)41(37)44-42(43-40)32-20-18-28(19-21-32)29-22-25-33(26-23-29)45-38-16-8-6-14-35(38)36-15-7-9-17-39(36)45/h2,4-27H,1,3H2
InChIKeySXLSNXUHDCJMLS-UHFFFAOYSA-N
XLogP10.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
CID 122497126
4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]-2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
CID 121401991
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
CID 121402028
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-cyclohexa-1,5-dien-1-ylcarbazole
CID 174355929
4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline
CID 121401961
4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline
CID 121401969
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
12-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 146390187
12-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 130183985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline?
The IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline (CID 144827866) is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline.
What is the SMILES notation for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline?
The canonical SMILES for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline is C1=CC(c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc3c2ccc2ccccc23)=CCC1.
What is the InChIKey of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline?
The InChIKey is SXLSNXUHDCJMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-2-11-31(12-3-1)40-37-27-24-30-10-4-5-13-34(30)41(37)44-42(43-40)32-20-18-28(19-21-32)29-22-25-33(26-23-29)45-38-16-8-6-14-35(38)36-15-7-9-17-39(36)45/h2,4-27H,1,3H2.
What are the key properties of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline?
2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline has a molecular weight of 575.72 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline is sourced from PubChem (CID 144827866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).