CID 153276354

C44H32B2N2O2Pt — CID 153276354

IUPAC—
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c3[c-]c(cc21)-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O3.[Pt+2]
InChIInChI=1S/C44H32B2N2O2.Pt/c1-27-12-7-13-28(2)42(27)45-34-18-5-6-19-35(34)46(43-29(3)14-8-15-30(43)4)44-36(45)25-32-26-39(44)49-33-17-9-16-31(24-33)37-20-10-22-40(47-37)50-41-23-11-21-38(32)48-41;/h5-23,25H,1-4H3;/q-2;+2
InChIKeyQLNZVCVYEFRLAN-UHFFFAOYSA-N
MW837.45 g/mol
LogP5.89
Rot. Bonds2

About CID 153276354

CID 153276354 (PubChem CID 153276354) has the molecular formula C44H32B2N2O2Pt and a molecular weight of 837.45 g/mol.

Molecular Properties

Compound NameCID 153276354
PubChem CID153276354
Molecular FormulaC44H32B2N2O2Pt
Molecular Weight837.45 g/mol
Exact Mass837.23
IUPAC Name—
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c3[c-]c(cc21)-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O3.[Pt+2]
InChIInChI=1S/C44H32B2N2O2.Pt/c1-27-12-7-13-28(2)42(27)45-34-18-5-6-19-35(34)46(43-29(3)14-8-15-30(43)4)44-36(45)25-32-26-39(44)49-33-17-9-16-31(24-33)37-20-10-22-40(47-37)50-41-23-11-21-38(32)48-41;/h5-23,25H,1-4H3;/q-2;+2
InChIKeyQLNZVCVYEFRLAN-UHFFFAOYSA-N
XLogP5.89
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.45
LogP ≤ 55.89
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

2-[4-[3-[4-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-2-pyridinyl]benzene-2-id-1-yl]oxy-5,10-bis(2,6-dimethylphenyl)-3H-boranthren-3-id-2-yl]-6-methylpyridine;platinum(2+)
CID 153276208
2-[5,10-bis(2,6-dimethylphenyl)-4-(3-pyridin-2-ylbenzene-2-id-1-yl)oxy-3H-boranthren-3-id-2-yl]-6-methylpyridine;2-[5,10-bis[2,6-di(propan-2-yl)phenyl]-4-(3-pyridin-2-ylbenzene-2-id-1-yl)oxy-3H-boranthren-3-id-2-yl]-6-methylpyridine;2-[5,10-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(3-pyridin-2-ylbenzene-2-id-1-yl)oxy-3H-boranthren-3-id-2-yl]-6-methylpyridine;2-methyl-6-[4-(3-pyridin-2-ylbenzene-2-id-1-yl)oxy-5,10-bis(2,4,6-trimethylphenyl)-3H-boranthren-3-id-2-yl]pyridine;tetrakis(platinum(2+))
CID 158218434
2-[3-[[5,10-bis(2,6-dimethylphenyl)-4-pyridin-2-yl-3H-boranthren-3-id-2-yl]oxy]-5,10-bis(2,6-dimethylphenyl)-2H-boranthren-2-id-1-yl]-6-methylpyridine;platinum(2+)
CID 153276289
2-[5,10-bis[2,6-di(propan-2-yl)phenyl]-4-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]benzene-2-id-1-yl]oxy-3H-boranthren-3-id-2-yl]-6-methylpyridine;platinum(2+)
CID 153276212
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
1-[[5,10-bis(2,6-dimethylphenyl)-3-(3-phenyl-2H-benzimidazol-2-id-1-yl)-2H-boranthren-2-id-1-yl]oxy]-8-pyridin-2-ylcarbazol-9-ide;platinum
CID 153276226
CID 156655631
CID 156655631
CID 158261732
CID 158261732
6,11-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174071869
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
CID 174042487
N,N-bis(2,6-dimethylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 156666846

Frequently Asked Questions

What is the IUPAC name of CID 153276354?
The IUPAC name of CID 153276354 (CID 153276354) is not available.
What is the SMILES notation for CID 153276354?
The canonical SMILES for CID 153276354 is Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c3[c-]c(cc21)-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O3.[Pt+2].
What is the InChIKey of CID 153276354?
The InChIKey is QLNZVCVYEFRLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32B2N2O2.Pt/c1-27-12-7-13-28(2)42(27)45-34-18-5-6-19-35(34)46(43-29(3)14-8-15-30(43)4)44-36(45)25-32-26-39(44)49-33-17-9-16-31(24-33)37-20-10-22-40(47-37)50-41-23-11-21-38(32)48-41;/h5-23,25H,1-4H3;/q-2;+2.
What are the key properties of CID 153276354?
CID 153276354 has a molecular weight of 837.45 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153276354 is sourced from PubChem (CID 153276354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).