9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene

C41H30N4O+2 — CID 160637268

IUPAC9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene
SMILESCc1cc2c3c(c1-c1ccc(-c4ccccc4)cc1)-n1ccc[n+]1C3c1c(cccc1-n1c3ccccc3c3ccc[n+](C)c31)O2
InChIInChI=1S/C41H30N4O/c1-26-25-35-38-39(36(26)29-20-18-28(19-21-29)27-11-4-3-5-12-27)43-23-10-24-44(43)40(38)37-33(16-8-17-34(37)46-35)45-32-15-7-6-13-30(32)31-14-9-22-42(2)41(31)45/h3-25,40H,1-2H3/q+2
InChIKeyCLVZLXUXOXPPDV-UHFFFAOYSA-N
MW594.72 g/mol
LogP8.39
Rot. Bonds3

About 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene

9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene (PubChem CID 160637268) has the molecular formula C41H30N4O+2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene.

Molecular Properties

Compound Name9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene
PubChem CID160637268
Molecular FormulaC41H30N4O+2
Molecular Weight594.72 g/mol
Exact Mass594.24
IUPAC Name9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene
SMILESCc1cc2c3c(c1-c1ccc(-c4ccccc4)cc1)-n1ccc[n+]1C3c1c(cccc1-n1c3ccccc3c3ccc[n+](C)c31)O2
InChIInChI=1S/C41H30N4O/c1-26-25-35-38-39(36(26)29-20-18-28(19-21-29)27-11-4-3-5-12-27)43-23-10-24-44(43)40(38)37-33(16-8-17-34(37)46-35)45-32-15-7-6-13-30(32)31-14-9-22-42(2)41(31)45/h3-25,40H,1-2H3/q+2
InChIKeyCLVZLXUXOXPPDV-UHFFFAOYSA-N
XLogP8.39
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene with MolForge

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Related Compounds

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CID 158433506
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CID 147033622
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CID 159465411
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CID 129289224
9-[2-[4-[10-(3-phenylphenyl)benzo[b][1,4]benzoxasilin-10-yl]phenyl]phenyl]carbazole
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1-carbazol-9-yl-10-phenylphenoxazine
CID 175123685
5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612489
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Frequently Asked Questions

What is the IUPAC name of 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene?
The IUPAC name of 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene (CID 160637268) is 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene.
What is the SMILES notation for 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene?
The canonical SMILES for 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene is Cc1cc2c3c(c1-c1ccc(-c4ccccc4)cc1)-n1ccc[n+]1C3c1c(cccc1-n1c3ccccc3c3ccc[n+](C)c31)O2.
What is the InChIKey of 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene?
The InChIKey is CLVZLXUXOXPPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O/c1-26-25-35-38-39(36(26)29-20-18-28(19-21-29)27-11-4-3-5-12-27)43-23-10-24-44(43)40(38)37-33(16-8-17-34(37)46-35)45-32-15-7-6-13-30(32)31-14-9-22-42(2)41(31)45/h3-25,40H,1-2H3/q+2.
What are the key properties of 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene?
9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene has a molecular weight of 594.72 g/mol, XLogP of 8.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene is sourced from PubChem (CID 160637268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).