2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde

C41H32BrNO — CID 162408982

IUPAC2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n3c(c2-c2ccc(C)cc2)c(C=O)c2cc(Br)ccc23)cc1
InChIInChI=1S/C41H32BrNO/c1-25-5-13-29(14-6-25)37-38(30-15-7-26(2)8-16-30)40(32-19-11-28(4)12-20-32)43-36-22-21-33(42)23-34(36)35(24-44)41(43)39(37)31-17-9-27(3)10-18-31/h5-24H,1-4H3
InChIKeyPLFNNEBOIDNUBX-UHFFFAOYSA-N
MW634.62 g/mol
LogP11.57
Rot. Bonds5

About 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde

2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde (PubChem CID 162408982) has the molecular formula C41H32BrNO and a molecular weight of 634.62 g/mol. Its IUPAC name is 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde.

Molecular Properties

Compound Name2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde
PubChem CID162408982
Molecular FormulaC41H32BrNO
Molecular Weight634.62 g/mol
Exact Mass633.17
IUPAC Name2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n3c(c2-c2ccc(C)cc2)c(C=O)c2cc(Br)ccc23)cc1
InChIInChI=1S/C41H32BrNO/c1-25-5-13-29(14-6-25)37-38(30-15-7-26(2)8-16-30)40(32-19-11-28(4)12-20-32)43-36-22-21-33(42)23-34(36)35(24-44)41(43)39(37)31-17-9-27(3)10-18-31/h5-24H,1-4H3
InChIKeyPLFNNEBOIDNUBX-UHFFFAOYSA-N
XLogP11.57
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Bromo-3-methylpyrrolo[1,2-f]phenanthridin-2-yl)ethanone
CID 354756
2,5-Dibromo-1-methylindole-3-carbaldehyde
CID 162661614
1-Benzyl-2-bromoindole-3-carbaldehyde
CID 15466508
9-Benzoyl-3-bromo-9H-carbazole
CID 58556481
9-(4-Bromophenyl)-9h-carbazole-3-carbaldehyde
CID 129823243
9-(4-Bromo-2-trifluoromethyl-phenyl)-1,2,3,9-tetrahydro-carbazol-4-one
CID 69182972
2-Bromo-1-phenylindole-3-carbaldehyde
CID 329919
5-Bromo-2-phenyl-1H-indole-3-carboxaldehyde
CID 3796870
5-Bromo-2-(p-tolyl)-1h-indole-3-carbaldehyde
CID 3841486
6-Bromo-9-triphenylmethyl-1,2,3,4-tetrahydro-carbazol-1-one
CID 12172392
3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde
CID 122393791
3,6-Dibromo-9-butylcarbazole-2,7-dicarbaldehyde
CID 122393793

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde?
The IUPAC name of 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde (CID 162408982) is 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde.
What is the SMILES notation for 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde?
The canonical SMILES for 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde is Cc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n3c(c2-c2ccc(C)cc2)c(C=O)c2cc(Br)ccc23)cc1.
What is the InChIKey of 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde?
The InChIKey is PLFNNEBOIDNUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BrNO/c1-25-5-13-29(14-6-25)37-38(30-15-7-26(2)8-16-30)40(32-19-11-28(4)12-20-32)43-36-22-21-33(42)23-34(36)35(24-44)41(43)39(37)31-17-9-27(3)10-18-31/h5-24H,1-4H3.
What are the key properties of 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde?
2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde has a molecular weight of 634.62 g/mol, XLogP of 11.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde is sourced from PubChem (CID 162408982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).