CID 166012545

C49H32NOSi — CID 166012545

IUPAC—
SMILESc1ccc([Si]2c3ccccc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)cc1
InChIInChI=1S/C49H32NOSi/c1-2-14-36(15-3-1)52-47-25-13-8-20-41(47)49(39-18-6-11-23-45(39)51-46-24-12-7-19-40(46)49)42-32-34(28-31-48(42)52)33-26-29-35(30-27-33)50-43-21-9-4-16-37(43)38-17-5-10-22-44(38)50/h1-32H
InChIKeyQVJXYZINFCQYNR-UHFFFAOYSA-N
MW678.89 g/mol
LogP9.77
Rot. Bonds3

About CID 166012545

CID 166012545 (PubChem CID 166012545) has the molecular formula C49H32NOSi and a molecular weight of 678.89 g/mol.

Molecular Properties

Compound NameCID 166012545
PubChem CID166012545
Molecular FormulaC49H32NOSi
Molecular Weight678.89 g/mol
Exact Mass678.23
IUPAC Name—
SMILESc1ccc([Si]2c3ccccc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)cc1
InChIInChI=1S/C49H32NOSi/c1-2-14-36(15-3-1)52-47-25-13-8-20-41(47)49(39-18-6-11-23-45(39)51-46-24-12-7-19-40(46)49)42-32-34(28-31-48(42)52)33-26-29-35(30-27-33)50-43-21-9-4-16-37(43)38-17-5-10-22-44(38)50/h1-32H
InChIKeyQVJXYZINFCQYNR-UHFFFAOYSA-N
XLogP9.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(5,5-diphenylspiro[benzo[b][1]benzosiline-10,9'-xanthene]-2-yl)phenyl]carbazole
CID 147593529
9-phenyl-3-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 177298584
5-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 130288373
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 137388498
9-phenyl-3-[7'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]carbazole
CID 167178048
3-(9-phenylcarbazol-3-yl)-9-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)carbazole
CID 146759591
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
3-phenyl-12-[4-(3-phenylcarbazol-9-yl)phenyl]spiro[indeno[1,2-a]carbazole-7,9'-xanthene]
CID 118614731
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139924
9-phenyl-4-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)carbazole
CID 118698161
11-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)benzo[a]carbazole
CID 170037998
2-phenyl-9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166650803

Frequently Asked Questions

What is the IUPAC name of CID 166012545?
The IUPAC name of CID 166012545 (CID 166012545) is not available.
What is the SMILES notation for CID 166012545?
The canonical SMILES for CID 166012545 is c1ccc([Si]2c3ccccc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)cc1.
What is the InChIKey of CID 166012545?
The InChIKey is QVJXYZINFCQYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32NOSi/c1-2-14-36(15-3-1)52-47-25-13-8-20-41(47)49(39-18-6-11-23-45(39)51-46-24-12-7-19-40(46)49)42-32-34(28-31-48(42)52)33-26-29-35(30-27-33)50-43-21-9-4-16-37(43)38-17-5-10-22-44(38)50/h1-32H.
What are the key properties of CID 166012545?
CID 166012545 has a molecular weight of 678.89 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166012545 is sourced from PubChem (CID 166012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).