1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

C46H46N4O6 — CID 71539633

IUPAC1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC
InChIInChI=1S/C46H46N4O6/c1-51-37-25-29(26-38(52-2)45(37)55-5)41-43-33(19-21-47-41)31-15-9-11-17-35(31)49(43)23-13-7-8-14-24-50-36-18-12-10-16-32(36)34-20-22-48-42(44(34)50)30-27-39(53-3)46(56-6)40(28-30)54-4/h9-12,15-22,25-28H,7-8,13-14,23-24H2,1-6H3
InChIKeyDBYAGHVLTYDLEA-UHFFFAOYSA-N
MW750.90 g/mol
LogP10.34
Rot. Bonds15

About 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (PubChem CID 71539633) has the molecular formula C46H46N4O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
PubChem CID71539633
Molecular FormulaC46H46N4O6
Molecular Weight750.90 g/mol
Exact Mass750.34
IUPAC Name1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC
InChIInChI=1S/C46H46N4O6/c1-51-37-25-29(26-38(52-2)45(37)55-5)41-43-33(19-21-47-41)31-15-9-11-17-35(31)49(43)23-13-7-8-14-24-50-36-18-12-10-16-32(36)34-20-22-48-42(44(34)50)30-27-39(53-3)46(56-6)40(28-30)54-4/h9-12,15-22,25-28H,7-8,13-14,23-24H2,1-6H3
InChIKeyDBYAGHVLTYDLEA-UHFFFAOYSA-N
XLogP10.34
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 510.34
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-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]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-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (CID 71539633) is 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is COc1cc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cc(OC)c(OC)c(OC)c6)c54)c23)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The InChIKey is DBYAGHVLTYDLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N4O6/c1-51-37-25-29(26-38(52-2)45(37)55-5)41-43-33(19-21-47-41)31-15-9-11-17-35(31)49(43)23-13-7-8-14-24-50-36-18-12-10-16-32(36)34-20-22-48-42(44(34)50)30-27-39(53-3)46(56-6)40(28-30)54-4/h9-12,15-22,25-28H,7-8,13-14,23-24H2,1-6H3.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
1-(3,4,5-trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole has a molecular weight of 750.90 g/mol, XLogP of 10.34, 15 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-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).