CID 156623079

C52H42BN5OPt — CID 156623079

IUPAC—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(c(-c5ccccc5)nc32)C(C)(C)C4(C)C)ccc1.[Pt+2]
InChIInChI=1S/C52H42BN5O.Pt/c1-33-17-13-18-34(2)45(33)53-57(36-21-11-8-12-22-36)44-27-16-30-54-50(44)58(53)37-23-14-24-38(31-37)59-39-28-29-40-41-25-15-26-43-47(41)56-48(52(5,6)51(43,3)4)46(35-19-9-7-10-20-35)55-49(56)42(40)32-39;/h7-30H,1-6H3;/q-2;+2
InChIKeyBJJJEVZRHJBQTQ-UHFFFAOYSA-N
MW958.83 g/mol
LogP11.96
Rot. Bonds6

About CID 156623079

CID 156623079 (PubChem CID 156623079) has the molecular formula C52H42BN5OPt and a molecular weight of 958.83 g/mol.

Molecular Properties

Compound NameCID 156623079
PubChem CID156623079
Molecular FormulaC52H42BN5OPt
Molecular Weight958.83 g/mol
Exact Mass958.31
IUPAC Name—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(c(-c5ccccc5)nc32)C(C)(C)C4(C)C)ccc1.[Pt+2]
InChIInChI=1S/C52H42BN5O.Pt/c1-33-17-13-18-34(2)45(33)53-57(36-21-11-8-12-22-36)44-27-16-30-54-50(44)58(53)37-23-14-24-38(31-37)59-39-28-29-40-41-25-15-26-43-47(41)56-48(52(5,6)51(43,3)4)46(35-19-9-7-10-20-35)55-49(56)42(40)32-39;/h7-30H,1-6H3;/q-2;+2
InChIKeyBJJJEVZRHJBQTQ-UHFFFAOYSA-N
XLogP11.96
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.83
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-[1,3,2]diazaborolo[4,5-b]pyridine;platinum(2+)
CID 156622844
CID 161171444
CID 161171444
CID 157143042
CID 157143042
2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole
CID 162782020
CID 164704085
CID 164704085
3-[3-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;platinum(2+)
CID 162483158
CID 164731843
CID 164731843
CID 164704052
CID 164704052
CID 166010749
CID 166010749
CID 164704066
CID 164704066
CID 163732158
CID 163732158
3-[3-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)benzene-2-id-1-yl]-21,21-dimethyl-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;platinum(2+)
CID 162482945

Frequently Asked Questions

What is the IUPAC name of CID 156623079?
The IUPAC name of CID 156623079 (CID 156623079) is not available.
What is the SMILES notation for CID 156623079?
The canonical SMILES for CID 156623079 is Cc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(c(-c5ccccc5)nc32)C(C)(C)C4(C)C)ccc1.[Pt+2].
What is the InChIKey of CID 156623079?
The InChIKey is BJJJEVZRHJBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN5O.Pt/c1-33-17-13-18-34(2)45(33)53-57(36-21-11-8-12-22-36)44-27-16-30-54-50(44)58(53)37-23-14-24-38(31-37)59-39-28-29-40-41-25-15-26-43-47(41)56-48(52(5,6)51(43,3)4)46(35-19-9-7-10-20-35)55-49(56)42(40)32-39;/h7-30H,1-6H3;/q-2;+2.
What are the key properties of CID 156623079?
CID 156623079 has a molecular weight of 958.83 g/mol, XLogP of 11.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156623079 is sourced from PubChem (CID 156623079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).