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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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).