CID 159798348

C127H138N4Si6+4 — CID 159798348

IUPAC—
SMILESCc1ccccc1-c1cc(-c2ccc3c(c2)[Si](C)(C)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2C32CCCC2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C
InChIInChI=1S/C34H36NSi.C32H36NSi2.C31H34NSi2.C30H32NSi/c1-25-11-3-4-12-28(25)31-23-27(17-20-35(31)2)26-15-16-30-33(24-26)36(21-9-10-22-36)32-14-6-5-13-29(32)34(30)18-7-8-19-34;1-24-12-6-7-13-27(24)28-22-26(18-19-33(28)2)25-16-17-30-32(23-25)35(20-10-5-11-21-35)31-15-9-8-14-29(31)34(30,3)4;1-23-11-5-6-12-26(23)27-21-25(17-18-32(27)2)24-15-16-29-31(22-24)34(19-9-10-20-34)30-14-8-7-13-28(30)33(29,3)4;1-21-11-7-8-12-24(21)27-19-23(17-18-31(27)4)22-15-16-26-29(20-22)32(5,6)28-14-10-9-13-25(28)30(26,2)3/h3-6,11-17,20,23-24H,7-10,18-19,21-22H2,1-2H3;6-9,12-19,22-23H,5,10-11,20-21H2,1-4H3;5-8,11-18,21-22H,9-10,19-20H2,1-4H3;7-20H,1-6H3/q4*+1
InChIKeyQBQQOJVNZWGIGA-UHFFFAOYSA-N
MW1889.04 g/mol
LogP21.98
Rot. Bonds8

About CID 159798348

CID 159798348 (PubChem CID 159798348) has the molecular formula C127H138N4Si6+4 and a molecular weight of 1889.04 g/mol.

Molecular Properties

Compound NameCID 159798348
PubChem CID159798348
Molecular FormulaC127H138N4Si6+4
Molecular Weight1889.04 g/mol
Exact Mass1886.95
IUPAC Name—
SMILESCc1ccccc1-c1cc(-c2ccc3c(c2)[Si](C)(C)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2C32CCCC2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C
InChIInChI=1S/C34H36NSi.C32H36NSi2.C31H34NSi2.C30H32NSi/c1-25-11-3-4-12-28(25)31-23-27(17-20-35(31)2)26-15-16-30-33(24-26)36(21-9-10-22-36)32-14-6-5-13-29(32)34(30)18-7-8-19-34;1-24-12-6-7-13-27(24)28-22-26(18-19-33(28)2)25-16-17-30-32(23-25)35(20-10-5-11-21-35)31-15-9-8-14-29(31)34(30,3)4;1-23-11-5-6-12-26(23)27-21-25(17-18-32(27)2)24-15-16-29-31(22-24)34(19-9-10-20-34)30-14-8-7-13-28(30)33(29,3)4;1-21-11-7-8-12-24(21)27-19-23(17-18-31(27)4)22-15-16-26-29(20-22)32(5,6)28-14-10-9-13-25(28)30(26,2)3/h3-6,11-17,20,23-24H,7-10,18-19,21-22H2,1-2H3;6-9,12-19,22-23H,5,10-11,20-21H2,1-4H3;5-8,11-18,21-22H,9-10,19-20H2,1-4H3;7-20H,1-6H3/q4*+1
InChIKeyQBQQOJVNZWGIGA-UHFFFAOYSA-N
XLogP21.98
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001889.04
LogP ≤ 521.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140869268
1,5-dimethyl-2-(2-methylphenyl)-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclopentane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclopropane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161126377
4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869287
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
1-methyl-2-(2-methylphenyl)-4-spiro[1,3-dihydroindene-2,1'-cyclohexane]-5-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-spiro[1,3-dihydroindene-2,1'-cyclopentane]-5-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
CID 160943375
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-(10,10-dimethylspiro[anthracene-9,1'-cyclopropane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869215
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
5,10-bis(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclopentane]-3-yl)benzo[g]quinoline
CID 59183453
8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
CID 160880676
CID 160880676

Frequently Asked Questions

What is the IUPAC name of CID 159798348?
The IUPAC name of CID 159798348 (CID 159798348) is not available.
What is the SMILES notation for CID 159798348?
The canonical SMILES for CID 159798348 is Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si](C)(C)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2C32CCCC2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc3c(c2)[Si]2(CCCCC2)c2ccccc2[Si]3(C)C)cc[n+]1C.
What is the InChIKey of CID 159798348?
The InChIKey is QBQQOJVNZWGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NSi.C32H36NSi2.C31H34NSi2.C30H32NSi/c1-25-11-3-4-12-28(25)31-23-27(17-20-35(31)2)26-15-16-30-33(24-26)36(21-9-10-22-36)32-14-6-5-13-29(32)34(30)18-7-8-19-34;1-24-12-6-7-13-27(24)28-22-26(18-19-33(28)2)25-16-17-30-32(23-25)35(20-10-5-11-21-35)31-15-9-8-14-29(31)34(30,3)4;1-23-11-5-6-12-26(23)27-21-25(17-18-32(27)2)24-15-16-29-31(22-24)34(19-9-10-20-34)30-14-8-7-13-28(30)33(29,3)4;1-21-11-7-8-12-24(21)27-19-23(17-18-31(27)4)22-15-16-26-29(20-22)32(5,6)28-14-10-9-13-25(28)30(26,2)3/h3-6,11-17,20,23-24H,7-10,18-19,21-22H2,1-2H3;6-9,12-19,22-23H,5,10-11,20-21H2,1-4H3;5-8,11-18,21-22H,9-10,19-20H2,1-4H3;7-20H,1-6H3/q4*+1.
What are the key properties of CID 159798348?
CID 159798348 has a molecular weight of 1889.04 g/mol, XLogP of 21.98, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159798348 is sourced from PubChem (CID 159798348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).