CID 163999883

C48H47NSSi- — CID 163999883

IUPAC—
SMILESC1=CCC([Si-](c2ccccc2)(c2ccc3c(c2)c2ccccc2n3C2=CCCCC2)C2CC=C(C3CC=C4c5ccccc5SC4C3)CC2)C=C1
InChIInChI=1S/C48H47NSSi/c1-4-14-36(15-5-1)49-45-22-12-10-20-41(45)44-33-40(29-31-46(44)49)51(37-16-6-2-7-17-37,38-18-8-3-9-19-38)39-27-24-34(25-28-39)35-26-30-43-42-21-11-13-23-47(42)50-48(43)32-35/h2-3,6-14,16-18,20-24,29-31,33,35,38-39,48H,1,4-5,15,19,25-28,32H2/q-1
InChIKeyKIUQIQLTPLPWRP-UHFFFAOYSA-N
MW698.06 g/mol
LogP12.11
Rot. Bonds6

About CID 163999883

CID 163999883 (PubChem CID 163999883) has the molecular formula C48H47NSSi- and a molecular weight of 698.06 g/mol.

Molecular Properties

Compound NameCID 163999883
PubChem CID163999883
Molecular FormulaC48H47NSSi-
Molecular Weight698.06 g/mol
Exact Mass697.32
IUPAC Name—
SMILESC1=CCC([Si-](c2ccccc2)(c2ccc3c(c2)c2ccccc2n3C2=CCCCC2)C2CC=C(C3CC=C4c5ccccc5SC4C3)CC2)C=C1
InChIInChI=1S/C48H47NSSi/c1-4-14-36(15-5-1)49-45-22-12-10-20-41(45)44-33-40(29-31-46(44)49)51(37-16-6-2-7-17-37,38-18-8-3-9-19-38)39-27-24-34(25-28-39)35-26-30-43-42-21-11-13-23-47(42)50-48(43)32-35/h2-3,6-14,16-18,20-24,29-31,33,35,38-39,48H,1,4-5,15,19,25-28,32H2/q-1
InChIKeyKIUQIQLTPLPWRP-UHFFFAOYSA-N
XLogP12.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.06
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[10-[4-[9-(cyclohexen-1-yl)carbazol-3-yl]phenyl]-2,3,6,7-tetramethylanthracen-9-yl]phenyl]-9-(5-methylcyclohexa-1,3-dien-1-yl)carbazole
CID 163537418
9-(cyclohexen-1-yl)-N-phenyl-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 163888660
N-[2-[6-[9-(cyclohexen-1-yl)carbazol-2-yl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-1-(3-phenylcyclohexa-1,5-dien-1-yl)-2,3,5a,6,7,9a-hexahydrodibenzofuran-4-amine
CID 146490702
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-(cyclohexen-1-yl)-2-[3-(1-methyl-2H-pyridin-6-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-4a,6,7,9a-tetrahydroxanthene]-3'-yl]-1,2-dihydrocarbazole
CID 139539836
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole
CID 129260453
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
3-carbazol-9-yl-9-[9-[2-(cyclohexen-1-yl)phenyl]carbazol-3-yl]carbazole
CID 170372835

Frequently Asked Questions

What is the IUPAC name of CID 163999883?
The IUPAC name of CID 163999883 (CID 163999883) is not available.
What is the SMILES notation for CID 163999883?
The canonical SMILES for CID 163999883 is C1=CCC([Si-](c2ccccc2)(c2ccc3c(c2)c2ccccc2n3C2=CCCCC2)C2CC=C(C3CC=C4c5ccccc5SC4C3)CC2)C=C1.
What is the InChIKey of CID 163999883?
The InChIKey is KIUQIQLTPLPWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NSSi/c1-4-14-36(15-5-1)49-45-22-12-10-20-41(45)44-33-40(29-31-46(44)49)51(37-16-6-2-7-17-37,38-18-8-3-9-19-38)39-27-24-34(25-28-39)35-26-30-43-42-21-11-13-23-47(42)50-48(43)32-35/h2-3,6-14,16-18,20-24,29-31,33,35,38-39,48H,1,4-5,15,19,25-28,32H2/q-1.
What are the key properties of CID 163999883?
CID 163999883 has a molecular weight of 698.06 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163999883 is sourced from PubChem (CID 163999883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).