2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

C33H25ClN+ — CID 3491592

IUPAC2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESClc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C33H25ClN/c34-25-16-18-26(19-17-25)35-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)35/h1-13,16-19H,14-15,20-21H2/q+1
InChIKeyNPGUTPHSELFESW-UHFFFAOYSA-N
MW471.02 g/mol
LogP7.81
Rot. Bonds2

About 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (PubChem CID 3491592) has the molecular formula C33H25ClN+ and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
PubChem CID3491592
Molecular FormulaC33H25ClN+
Molecular Weight471.02 g/mol
Exact Mass470.17
IUPAC Name2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESClc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C33H25ClN/c34-25-16-18-26(19-17-25)35-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)35/h1-13,16-19H,14-15,20-21H2/q+1
InChIKeyNPGUTPHSELFESW-UHFFFAOYSA-N
XLogP7.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene with MolForge

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Related Compounds

2-(4-bromophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 12872732
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
4-(4-chlorophenyl)-2-phenyl-5,6-dihydrobenzo[h]quinoline
CID 3736312
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
4-chloro-2-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazoline
CID 10639883
3,5-dichloro-2,6-bis(4-chlorophenyl)-4-phenylpyrylium perchlorate
CID 14687807
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The IUPAC name of 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (CID 3491592) is 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.
What is the SMILES notation for 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The canonical SMILES for 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is Clc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The InChIKey is NPGUTPHSELFESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN/c34-25-16-18-26(19-17-25)35-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)35/h1-13,16-19H,14-15,20-21H2/q+1.
What are the key properties of 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene has a molecular weight of 471.02 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is sourced from PubChem (CID 3491592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).