1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole

C47H48N4O6 — CID 71539687

IUPAC1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nccc3c4ccccc4n(CCCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC
InChIInChI=1S/C47H48N4O6/c1-52-38-26-30(27-39(53-2)46(38)56-5)42-44-34(20-22-48-42)32-16-10-12-18-36(32)50(44)24-14-8-7-9-15-25-51-37-19-13-11-17-33(37)35-21-23-49-43(45(35)51)31-28-40(54-3)47(57-6)41(29-31)55-4/h10-13,16-23,26-29H,7-9,14-15,24-25H2,1-6H3
InChIKeyDWBOGJSCEPBMKX-UHFFFAOYSA-N
MW764.92 g/mol
LogP10.73
Rot. Bonds16

About 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole

1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole (PubChem CID 71539687) has the molecular formula C47H48N4O6 and a molecular weight of 764.92 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole
PubChem CID71539687
Molecular FormulaC47H48N4O6
Molecular Weight764.92 g/mol
Exact Mass764.36
IUPAC Name1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nccc3c4ccccc4n(CCCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC
InChIInChI=1S/C47H48N4O6/c1-52-38-26-30(27-39(53-2)46(38)56-5)42-44-34(20-22-48-42)32-16-10-12-18-36(32)50(44)24-14-8-7-9-15-25-51-37-19-13-11-17-33(37)35-21-23-49-43(45(35)51)31-28-40(54-3)47(57-6)41(29-31)55-4/h10-13,16-23,26-29H,7-9,14-15,24-25H2,1-6H3
InChIKeyDWBOGJSCEPBMKX-UHFFFAOYSA-N
XLogP10.73
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole (CID 71539687) is 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole is COc1cc(-c2nccc3c4ccccc4n(CCCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole?
The InChIKey is DWBOGJSCEPBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O6/c1-52-38-26-30(27-39(53-2)46(38)56-5)42-44-34(20-22-48-42)32-16-10-12-18-36(32)50(44)24-14-8-7-9-15-25-51-37-19-13-11-17-33(37)35-21-23-49-43(45(35)51)31-28-40(54-3)47(57-6)41(29-31)55-4/h10-13,16-23,26-29H,7-9,14-15,24-25H2,1-6H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole?
1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole has a molecular weight of 764.92 g/mol, XLogP of 10.73, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).