1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole

C38H46N4 — CID 71539686

IUPAC1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole
SMILESCC(C)c1nccc2c3ccccc3n(CCCCCCCCCCn3c4ccccc4c4ccnc(C(C)C)c43)c12
InChIInChI=1S/C38H46N4/c1-27(2)35-37-31(21-23-39-35)29-17-11-13-19-33(29)41(37)25-15-9-7-5-6-8-10-16-26-42-34-20-14-12-18-30(34)32-22-24-40-36(28(3)4)38(32)42/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3
InChIKeyNDHTXPBBXWNHSH-UHFFFAOYSA-N
MW558.81 g/mol
LogP10.76
Rot. Bonds13

About 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole

1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole (PubChem CID 71539686) has the molecular formula C38H46N4 and a molecular weight of 558.81 g/mol. Its IUPAC name is 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole
PubChem CID71539686
Molecular FormulaC38H46N4
Molecular Weight558.81 g/mol
Exact Mass558.37
IUPAC Name1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole
SMILESCC(C)c1nccc2c3ccccc3n(CCCCCCCCCCn3c4ccccc4c4ccnc(C(C)C)c43)c12
InChIInChI=1S/C38H46N4/c1-27(2)35-37-31(21-23-39-35)29-17-11-13-19-33(29)41(37)25-15-9-7-5-6-8-10-16-26-42-34-20-14-12-18-30(34)32-22-24-40-36(28(3)4)38(32)42/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3
InChIKeyNDHTXPBBXWNHSH-UHFFFAOYSA-N
XLogP10.76
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 510.76
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 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole?
The IUPAC name of 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole (CID 71539686) is 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole is CC(C)c1nccc2c3ccccc3n(CCCCCCCCCCn3c4ccccc4c4ccnc(C(C)C)c43)c12.
What is the InChIKey of 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole?
The InChIKey is NDHTXPBBXWNHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4/c1-27(2)35-37-31(21-23-39-35)29-17-11-13-19-33(29)41(37)25-15-9-7-5-6-8-10-16-26-42-34-20-14-12-18-30(34)32-22-24-40-36(28(3)4)38(32)42/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3.
What are the key properties of 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole?
1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole has a molecular weight of 558.81 g/mol, XLogP of 10.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-9-[10-(1-propan-2-ylpyrido[3,4-b]indol-9-yl)decyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).