4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde

C37H26Br2N2O — CID 145163314

IUPAC4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde
SMILESO=Cc1ccc(N2c3ccc(Br)cc3C3CC(c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccccc4)C=CC32)cc1
InChIInChI=1S/C37H26Br2N2O/c38-26-10-16-36-32(20-26)30-18-24(8-14-34(30)40(36)28-4-2-1-3-5-28)25-9-15-35-31(19-25)33-21-27(39)11-17-37(33)41(35)29-12-6-23(22-42)7-13-29/h1-18,20-22,25,31,35H,19H2
InChIKeyHPPFBDBPZCEGTC-UHFFFAOYSA-N
MW674.44 g/mol
LogP10.47
Rot. Bonds4

About 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde

4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde (PubChem CID 145163314) has the molecular formula C37H26Br2N2O and a molecular weight of 674.44 g/mol. Its IUPAC name is 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde
PubChem CID145163314
Molecular FormulaC37H26Br2N2O
Molecular Weight674.44 g/mol
Exact Mass672.04
IUPAC Name4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde
SMILESO=Cc1ccc(N2c3ccc(Br)cc3C3CC(c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccccc4)C=CC32)cc1
InChIInChI=1S/C37H26Br2N2O/c38-26-10-16-36-32(20-26)30-18-24(8-14-34(30)40(36)28-4-2-1-3-5-28)25-9-15-35-31(19-25)33-21-27(39)11-17-37(33)41(35)29-12-6-23(22-42)7-13-29/h1-18,20-22,25,31,35H,19H2
InChIKeyHPPFBDBPZCEGTC-UHFFFAOYSA-N
XLogP10.47
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.44
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one
CID 162657012
6-Bromo-9-methyl-9H-carbazole-3-carbaldehyde
CID 818078
9H-Carbazole-3-carboxaldehyde, 6-bromo-9-ethyl-
CID 11312680
1-(6-Bromo-9-methylcarbazol-3-yl)-2-phenylethane-1,2-dione
CID 15643979
6-Bromo-9-hexyl-9H-carbazole-3-carbaldehyde
CID 46201722
4-(2,7-Dibromo-9h-carbazol-9-yl)benzaldehyde
CID 57864600
9-(4-Bromophenyl)-9h-carbazole-3-carbaldehyde
CID 129823243
6-Bromo-9-butyl-9h-carbazole-3-carbaldehyde
CID 135035710
3-bromo-N-octyl-6-formylcarbazole
CID 139214598
9-[3-(benzylamino)propyl]-N-(4-bromophenyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 60171858
[4-(3,6-Dibromocarbazol-9-yl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 141528084
9-[(4-Bromophenyl)methyl]carbazole-3-carbaldehyde
CID 5325984

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde?
The IUPAC name of 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde (CID 145163314) is 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde.
What is the SMILES notation for 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde?
The canonical SMILES for 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde is O=Cc1ccc(N2c3ccc(Br)cc3C3CC(c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccccc4)C=CC32)cc1.
What is the InChIKey of 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde?
The InChIKey is HPPFBDBPZCEGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Br2N2O/c38-26-10-16-36-32(20-26)30-18-24(8-14-34(30)40(36)28-4-2-1-3-5-28)25-9-15-35-31(19-25)33-21-27(39)11-17-37(33)41(35)29-12-6-23(22-42)7-13-29/h1-18,20-22,25,31,35H,19H2.
What are the key properties of 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde?
4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde has a molecular weight of 674.44 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-3-(6-bromo-9-phenylcarbazol-3-yl)-3,4,4a,9a-tetrahydrocarbazol-9-yl]benzaldehyde is sourced from PubChem (CID 145163314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).