CID 156629831

C52H39BN2O2Pt — CID 156629831

IUPAC—
SMILESCC(C)c1cc(C(C)C)c2c3c1Oc1ccc(-c4cc(-c5ccccc5)ccn4)[c-]c1B3c1[c-]c(-c3cc(-c4ccccc4-c4ccccc4)ccn3)ccc1O2.[Pt+2]
InChIInChI=1S/C52H39BN2O2.Pt/c1-32(2)42-31-43(33(3)4)52-50-51(42)56-48-21-19-38(46-29-36(23-25-54-46)34-13-7-5-8-14-34)27-44(48)53(50)45-28-39(20-22-49(45)57-52)47-30-37(24-26-55-47)41-18-12-11-17-40(41)35-15-9-6-10-16-35;/h5-26,29-33H,1-4H3;/q-2;+2
InChIKeyCGHABDLSXJIPAY-UHFFFAOYSA-N
MW929.79 g/mol
LogP11.38
Rot. Bonds7

About CID 156629831

CID 156629831 (PubChem CID 156629831) has the molecular formula C52H39BN2O2Pt and a molecular weight of 929.79 g/mol.

Molecular Properties

Compound NameCID 156629831
PubChem CID156629831
Molecular FormulaC52H39BN2O2Pt
Molecular Weight929.79 g/mol
Exact Mass929.28
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c2c3c1Oc1ccc(-c4cc(-c5ccccc5)ccn4)[c-]c1B3c1[c-]c(-c3cc(-c4ccccc4-c4ccccc4)ccn3)ccc1O2.[Pt+2]
InChIInChI=1S/C52H39BN2O2.Pt/c1-32(2)42-31-43(33(3)4)52-50-51(42)56-48-21-19-38(46-29-36(23-25-54-46)34-13-7-5-8-14-34)27-44(48)53(50)45-28-39(20-22-49(45)57-52)47-30-37(24-26-55-47)41-18-12-11-17-40(41)35-15-9-6-10-16-35;/h5-26,29-33H,1-4H3;/q-2;+2
InChIKeyCGHABDLSXJIPAY-UHFFFAOYSA-N
XLogP11.38
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.79
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-(3-phenylphenyl)-2-[4-[2-[3-[2-[4-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
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2-(4-phenylphenyl)-4-(4-propan-2-ylphenyl)pyridine
CID 140599873
4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 123477142
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2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]pyridine
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5,17-bis(2-methylphenyl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
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iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
2-[2-[2-chloro-3-[2-[2-chloro-3-[2-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4-phenylpyridine
CID 176737824
2-[1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol;platinum
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Frequently Asked Questions

What is the IUPAC name of CID 156629831?
The IUPAC name of CID 156629831 (CID 156629831) is not available.
What is the SMILES notation for CID 156629831?
The canonical SMILES for CID 156629831 is CC(C)c1cc(C(C)C)c2c3c1Oc1ccc(-c4cc(-c5ccccc5)ccn4)[c-]c1B3c1[c-]c(-c3cc(-c4ccccc4-c4ccccc4)ccn3)ccc1O2.[Pt+2].
What is the InChIKey of CID 156629831?
The InChIKey is CGHABDLSXJIPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN2O2.Pt/c1-32(2)42-31-43(33(3)4)52-50-51(42)56-48-21-19-38(46-29-36(23-25-54-46)34-13-7-5-8-14-34)27-44(48)53(50)45-28-39(20-22-49(45)57-52)47-30-37(24-26-55-47)41-18-12-11-17-40(41)35-15-9-6-10-16-35;/h5-26,29-33H,1-4H3;/q-2;+2.
What are the key properties of CID 156629831?
CID 156629831 has a molecular weight of 929.79 g/mol, XLogP of 11.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156629831 is sourced from PubChem (CID 156629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).