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

C35H30N+ — CID 5133681

IUPAC13-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
SMILESc1ccc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C35H30N/c1-3-11-25(12-4-1)23-24-36-34-29-17-9-7-13-26(29)19-21-31(34)33(28-15-5-2-6-16-28)32-22-20-27-14-8-10-18-30(27)35(32)36/h1-18H,19-24H2/q+1
InChIKeyDDNTXCBFPUGJNZ-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.41
Rot. Bonds4

About 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

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 (PubChem CID 5133681) has the molecular formula C35H30N+ and a molecular weight of 464.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID5133681
Molecular FormulaC35H30N+
Molecular Weight464.63 g/mol
Exact Mass464.24
IUPAC Name13-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
SMILESc1ccc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C35H30N/c1-3-11-25(12-4-1)23-24-36-34-29-17-9-7-13-26(29)19-21-31(34)33(28-15-5-2-6-16-28)32-22-20-27-14-8-10-18-30(27)35(32)36/h1-18H,19-24H2/q+1
InChIKeyDDNTXCBFPUGJNZ-UHFFFAOYSA-N
XLogP7.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-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
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
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
tert-butyl 3-[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)ethyl]indole-1-carboxylate tetrafluoroborate
CID 170780664
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
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3266272
7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
CID 44888076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(CC[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is DDNTXCBFPUGJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N/c1-3-11-25(12-4-1)23-24-36-34-29-17-9-7-13-26(29)19-21-31(34)33(28-15-5-2-6-16-28)32-22-20-27-14-8-10-18-30(27)35(32)36/h1-18H,19-24H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 464.63 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5133681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).