1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole

C43H29N5O — CID 157112084

IUPAC1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
SMILESC[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5nccc6c5c5ccccc5n6-c5ccccc5)c4c3)c2)c2ccccc21
InChIInChI=1S/C43H29N5O/c1-45-28-46(39-21-10-9-20-38(39)45)30-14-11-15-31(26-30)49-32-22-23-34-33-16-5-7-18-36(33)48(41(34)27-32)43-42-35-17-6-8-19-37(35)47(40(42)24-25-44-43)29-12-3-2-4-13-29/h2-27H,1H3
InChIKeySRXVBJLOPDSRNW-UHFFFAOYSA-N
MW631.74 g/mol
LogP9.64
Rot. Bonds5

About 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole

1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole (PubChem CID 157112084) has the molecular formula C43H29N5O and a molecular weight of 631.74 g/mol. Its IUPAC name is 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole.

Molecular Properties

Compound Name1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
PubChem CID157112084
Molecular FormulaC43H29N5O
Molecular Weight631.74 g/mol
Exact Mass631.24
IUPAC Name1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
SMILESC[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5nccc6c5c5ccccc5n6-c5ccccc5)c4c3)c2)c2ccccc21
InChIInChI=1S/C43H29N5O/c1-45-28-46(39-21-10-9-20-38(39)45)30-14-11-15-31(26-30)49-32-22-23-34-33-16-5-7-18-36(33)48(41(34)27-32)43-42-35-17-6-8-19-37(35)47(40(42)24-25-44-43)29-12-3-2-4-13-29/h2-27H,1H3
InChIKeySRXVBJLOPDSRNW-UHFFFAOYSA-N
XLogP9.64
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 166053091
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine
CID 166052959
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
CID 156623276
1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole
CID 159193649
20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 166053012
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 166029298
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole
CID 168831386
6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610200

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?
The IUPAC name of 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole (CID 157112084) is 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole.
What is the SMILES notation for 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?
The canonical SMILES for 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole is C[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5nccc6c5c5ccccc5n6-c5ccccc5)c4c3)c2)c2ccccc21.
What is the InChIKey of 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?
The InChIKey is SRXVBJLOPDSRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5O/c1-45-28-46(39-21-10-9-20-38(39)45)30-14-11-15-31(26-30)49-32-22-23-34-33-16-5-7-18-36(33)48(41(34)27-32)43-42-35-17-6-8-19-37(35)47(40(42)24-25-44-43)29-12-3-2-4-13-29/h2-27H,1H3.
What are the key properties of 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?
1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole has a molecular weight of 631.74 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole is sourced from PubChem (CID 157112084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).