CID 168731035

C49H50N2OSi+ — CID 168731035

IUPAC—
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2ccc(CC[Si](C)C)cc2[n+]1C
InChIInChI=1S/C49H50N2OSi/c1-31(2)41-29-38(37-22-20-36(21-23-37)35-14-10-9-11-15-35)30-42(32(3)4)47(41)51-43-25-19-34(26-27-53(7)8)28-44(43)50(6)49(51)46-33(5)18-24-40-39-16-12-13-17-45(39)52-48(40)46/h9-25,28-32H,26-27H2,1-8H3/q+1
InChIKeyCCOFEXLVDNZKSK-UHFFFAOYSA-N
MW711.04 g/mol
LogP13.21
Rot. Bonds9

About CID 168731035

CID 168731035 (PubChem CID 168731035) has the molecular formula C49H50N2OSi+ and a molecular weight of 711.04 g/mol.

Molecular Properties

Compound NameCID 168731035
PubChem CID168731035
Molecular FormulaC49H50N2OSi+
Molecular Weight711.04 g/mol
Exact Mass710.37
IUPAC Name—
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2ccc(CC[Si](C)C)cc2[n+]1C
InChIInChI=1S/C49H50N2OSi/c1-31(2)41-29-38(37-22-20-36(21-23-37)35-14-10-9-11-15-35)30-42(32(3)4)47(41)51-43-25-19-34(26-27-53(7)8)28-44(43)50(6)49(51)46-33(5)18-24-40-39-16-12-13-17-45(39)52-48(40)46/h9-25,28-32H,26-27H2,1-8H3/q+1
InChIKeyCCOFEXLVDNZKSK-UHFFFAOYSA-N
XLogP13.21
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium
CID 167339003
2-[7-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-3-methyldibenzofuran-4-yl]-1-[4-deuterio-2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 164760346
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167387883
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977

Frequently Asked Questions

What is the IUPAC name of CID 168731035?
The IUPAC name of CID 168731035 (CID 168731035) is not available.
What is the SMILES notation for CID 168731035?
The canonical SMILES for CID 168731035 is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2ccc(CC[Si](C)C)cc2[n+]1C.
What is the InChIKey of CID 168731035?
The InChIKey is CCOFEXLVDNZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2OSi/c1-31(2)41-29-38(37-22-20-36(21-23-37)35-14-10-9-11-15-35)30-42(32(3)4)47(41)51-43-25-19-34(26-27-53(7)8)28-44(43)50(6)49(51)46-33(5)18-24-40-39-16-12-13-17-45(39)52-48(40)46/h9-25,28-32H,26-27H2,1-8H3/q+1.
What are the key properties of CID 168731035?
CID 168731035 has a molecular weight of 711.04 g/mol, XLogP of 13.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168731035 is sourced from PubChem (CID 168731035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).