5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane

C49H42N2O2Si+2 — CID 90996516

IUPAC5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane
SMILESCc1ccc2ccc3ccc(C4C=CC=CC4)c4c3c2[n+]1CO4.Cc1ccc2ccc3ccc([Si](C)(c4ccccc4)c4ccccc4)c4c3c2[n+]1CO4
InChIInChI=1S/C28H24NOSi.C21H18NO/c1-20-13-14-22-16-15-21-17-18-25(28-26(21)27(22)29(20)19-30-28)31(2,23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-14-7-8-17-10-9-16-11-12-18(15-5-3-2-4-6-15)21-19(16)20(17)22(14)13-23-21/h3-18H,19H2,1-2H3;2-5,7-12,15H,6,13H2,1H3/q2*+1
InChIKeyTWVFEHBDSCWVEF-UHFFFAOYSA-N
MW718.97 g/mol
LogP8.58
Rot. Bonds4

About 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane

5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane (PubChem CID 90996516) has the molecular formula C49H42N2O2Si+2 and a molecular weight of 718.97 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane
PubChem CID90996516
Molecular FormulaC49H42N2O2Si+2
Molecular Weight718.97 g/mol
Exact Mass718.30
IUPAC Name5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane
SMILESCc1ccc2ccc3ccc(C4C=CC=CC4)c4c3c2[n+]1CO4.Cc1ccc2ccc3ccc([Si](C)(c4ccccc4)c4ccccc4)c4c3c2[n+]1CO4
InChIInChI=1S/C28H24NOSi.C21H18NO/c1-20-13-14-22-16-15-21-17-18-25(28-26(21)27(22)29(20)19-30-28)31(2,23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-14-7-8-17-10-9-16-11-12-18(15-5-3-2-4-6-15)21-19(16)20(17)22(14)13-23-21/h3-18H,19H2,1-2H3;2-5,7-12,15H,6,13H2,1H3/q2*+1
InChIKeyTWVFEHBDSCWVEF-UHFFFAOYSA-N
XLogP8.58
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane (CID 90996516) is 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane is Cc1ccc2ccc3ccc(C4C=CC=CC4)c4c3c2[n+]1CO4.Cc1ccc2ccc3ccc([Si](C)(c4ccccc4)c4ccccc4)c4c3c2[n+]1CO4.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane?
The InChIKey is TWVFEHBDSCWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NOSi.C21H18NO/c1-20-13-14-22-16-15-21-17-18-25(28-26(21)27(22)29(20)19-30-28)31(2,23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-14-7-8-17-10-9-16-11-12-18(15-5-3-2-4-6-15)21-19(16)20(17)22(14)13-23-21/h3-18H,19H2,1-2H3;2-5,7-12,15H,6,13H2,1H3/q2*+1.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane?
5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane has a molecular weight of 718.97 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;methyl-(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-5-yl)-diphenylsilane is sourced from PubChem (CID 90996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).