CID 163475796

C44H29N3Si- — CID 163475796

IUPAC—
SMILESN#Cc1cc([Si-](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H29N3Si/c45-30-33-29-44(48(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38)34(31-46)28-41(33)32-24-26-35(27-25-32)47-42-22-12-10-20-39(42)40-21-11-13-23-43(40)47/h1-29H/q-1
InChIKeyYMZNNDBEEADGND-UHFFFAOYSA-N
MW627.82 g/mol
LogP7.57
Rot. Bonds6

About CID 163475796

CID 163475796 (PubChem CID 163475796) has the molecular formula C44H29N3Si- and a molecular weight of 627.82 g/mol.

Molecular Properties

Compound NameCID 163475796
PubChem CID163475796
Molecular FormulaC44H29N3Si-
Molecular Weight627.82 g/mol
Exact Mass627.21
IUPAC Name—
SMILESN#Cc1cc([Si-](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H29N3Si/c45-30-33-29-44(48(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38)34(31-46)28-41(33)32-24-26-35(27-25-32)47-42-22-12-10-20-39(42)40-21-11-13-23-43(40)47/h1-29H/q-1
InChIKeyYMZNNDBEEADGND-UHFFFAOYSA-N
XLogP7.57
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 163534183
CID 163534183
9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole-2-carbonitrile
CID 134597736
2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
CID 140728568
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
4-[4-[6-[4-(4-carbazol-9-ylphenyl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632587
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
2-[8-(4-carbazol-9-ylphenyl)naphthalen-1-yl]benzene-1,3-dicarbonitrile
CID 122433645
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-2-carbonitrile
CID 154957965
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931

Frequently Asked Questions

What is the IUPAC name of CID 163475796?
The IUPAC name of CID 163475796 (CID 163475796) is not available.
What is the SMILES notation for CID 163475796?
The canonical SMILES for CID 163475796 is N#Cc1cc([Si-](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of CID 163475796?
The InChIKey is YMZNNDBEEADGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3Si/c45-30-33-29-44(48(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38)34(31-46)28-41(33)32-24-26-35(27-25-32)47-42-22-12-10-20-39(42)40-21-11-13-23-43(40)47/h1-29H/q-1.
What are the key properties of CID 163475796?
CID 163475796 has a molecular weight of 627.82 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163475796 is sourced from PubChem (CID 163475796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).