2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C48H32N3O+ — CID 123411870

IUPAC2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCC1Oc2c(-c3c4ccccc4cc4c3ccc3c(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cccc34)ccc3ccc[n+]1c23
InChIInChI=1S/C48H32N3O/c1-30-50-28-10-12-32-24-25-41(47(52-30)46(32)50)45-37-15-6-5-11-34(37)29-42-38-17-9-16-36(39(38)26-27-40(42)45)31-20-22-33(23-21-31)48-49-43-18-7-8-19-44(43)51(48)35-13-3-2-4-14-35/h2-30H,1H3/q+1
InChIKeyHOZDRQXDLQPYGI-UHFFFAOYSA-N
MW666.80 g/mol
LogP11.84
Rot. Bonds4

About 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123411870) has the molecular formula C48H32N3O+ and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID123411870
Molecular FormulaC48H32N3O+
Molecular Weight666.80 g/mol
Exact Mass666.25
IUPAC Name2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCC1Oc2c(-c3c4ccccc4cc4c3ccc3c(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cccc34)ccc3ccc[n+]1c23
InChIInChI=1S/C48H32N3O/c1-30-50-28-10-12-32-24-25-41(47(52-30)46(32)50)45-37-15-6-5-11-34(37)29-42-38-17-9-16-36(39(38)26-27-40(42)45)31-20-22-33(23-21-31)48-49-43-18-7-8-19-44(43)51(48)35-13-3-2-4-14-35/h2-30H,1H3/q+1
InChIKeyHOZDRQXDLQPYGI-UHFFFAOYSA-N
XLogP11.84
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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(6aR,11bR)-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
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13,34-Dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
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13,34-Dioxa-1,11,36,46-tetraza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
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CID 44583263
1-(2,5-dimethylbenzyl)-2-[(naphthalen-2-yloxy)methyl]-1H-benzimidazole
CID 5053328

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123411870) is 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CC1Oc2c(-c3c4ccccc4cc4c3ccc3c(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cccc34)ccc3ccc[n+]1c23.
What is the InChIKey of 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is HOZDRQXDLQPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N3O/c1-30-50-28-10-12-32-24-25-41(47(52-30)46(32)50)45-37-15-6-5-11-34(37)29-42-38-17-9-16-36(39(38)26-27-40(42)45)31-20-22-33(23-21-31)48-49-43-18-7-8-19-44(43)51(48)35-13-3-2-4-14-35/h2-30H,1H3/q+1.
What are the key properties of 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 666.80 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123411870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).