6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole

C29H26Br2N4 — CID 71575143

IUPAC6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3cc(Br)ccc3n(CCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12
InChIInChI=1S/C29H26Br2N4/c1-18-28-22(10-12-32-18)24-16-20(30)6-8-26(24)34(28)14-4-3-5-15-35-27-9-7-21(31)17-25(27)23-11-13-33-19(2)29(23)35/h6-13,16-17H,3-5,14-15H2,1-2H3
InChIKeyCCNAPBPVVPCDAS-UHFFFAOYSA-N
MW590.36 g/mol
LogP8.70
Rot. Bonds6

About 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole

6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole (PubChem CID 71575143) has the molecular formula C29H26Br2N4 and a molecular weight of 590.36 g/mol. Its IUPAC name is 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
PubChem CID71575143
Molecular FormulaC29H26Br2N4
Molecular Weight590.36 g/mol
Exact Mass588.05
IUPAC Name6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3cc(Br)ccc3n(CCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12
InChIInChI=1S/C29H26Br2N4/c1-18-28-22(10-12-32-18)24-16-20(30)6-8-26(24)34(28)14-4-3-5-15-35-27-9-7-21(31)17-25(27)23-11-13-33-19(2)29(23)35/h6-13,16-17H,3-5,14-15H2,1-2H3
InChIKeyCCNAPBPVVPCDAS-UHFFFAOYSA-N
XLogP8.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162883
CID 162883
CID 5380465
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CID 46223338
CID 46223338
CID 10393386
CID 10393386
CID 285756
CID 285756
CID 46223113
CID 46223113
CID 124220776
CID 124220776
CID 46223112
CID 46223112
CID 46223339
CID 46223339
CID 122186425
CID 122186425
CID 122191607
CID 122191607
CID 10201214
CID 10201214

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole (CID 71575143) is 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3cc(Br)ccc3n(CCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12.
What is the InChIKey of 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is CCNAPBPVVPCDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Br2N4/c1-18-28-22(10-12-32-18)24-16-20(30)6-8-26(24)34(28)14-4-3-5-15-35-27-9-7-21(31)17-25(27)23-11-13-33-19(2)29(23)35/h6-13,16-17H,3-5,14-15H2,1-2H3.
What are the key properties of 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole?
6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 590.36 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71575143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).