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

C30H28Br2N4 — CID 71539376

IUPAC6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3cc(Br)ccc3n(CCCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12
InChIInChI=1S/C30H28Br2N4/c1-19-29-23(11-13-33-19)25-17-21(31)7-9-27(25)35(29)15-5-3-4-6-16-36-28-10-8-22(32)18-26(28)24-12-14-34-20(2)30(24)36/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyVFFLQUPQASJXKH-UHFFFAOYSA-N
MW604.39 g/mol
LogP9.09
Rot. Bonds7

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

6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (PubChem CID 71539376) has the molecular formula C30H28Br2N4 and a molecular weight of 604.39 g/mol. Its IUPAC name is 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
PubChem CID71539376
Molecular FormulaC30H28Br2N4
Molecular Weight604.39 g/mol
Exact Mass602.07
IUPAC Name6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3cc(Br)ccc3n(CCCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12
InChIInChI=1S/C30H28Br2N4/c1-19-29-23(11-13-33-19)25-17-21(31)7-9-27(25)35(29)15-5-3-4-6-16-36-28-10-8-22(32)18-26(28)24-12-14-34-20(2)30(24)36/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyVFFLQUPQASJXKH-UHFFFAOYSA-N
XLogP9.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 59.09
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-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (CID 71539376) is 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3cc(Br)ccc3n(CCCCCCn3c4ccc(Br)cc4c4ccnc(C)c43)c12.
What is the InChIKey of 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is VFFLQUPQASJXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Br2N4/c1-19-29-23(11-13-33-19)25-17-21(31)7-9-27(25)35(29)15-5-3-4-6-16-36-28-10-8-22(32)18-26(28)24-12-14-34-20(2)30(24)36/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 604.39 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).