CID 164704232

C42H31N5OPt — CID 164704232

IUPAC—
SMILESCc1ccccc1-c1cn2c(n1)c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc1c1cccnc12.[Pt+2]
InChIInChI=1S/C42H31N5O.Pt/c1-26-10-5-6-11-30(26)36-25-46-40-34(13-9-20-44-40)31-17-15-28(23-35(31)41(46)45-36)48-29-16-18-33-32-12-7-8-14-37(32)47(38(33)24-29)39-22-27(19-21-43-39)42(2,3)4;/h5-22,25H,1-4H3;/q-2;+2
InChIKeyBXXSHZVCTIJRTI-UHFFFAOYSA-N
MW816.82 g/mol
LogP10.19
Rot. Bonds4

About CID 164704232

CID 164704232 (PubChem CID 164704232) has the molecular formula C42H31N5OPt and a molecular weight of 816.82 g/mol.

Molecular Properties

Compound NameCID 164704232
PubChem CID164704232
Molecular FormulaC42H31N5OPt
Molecular Weight816.82 g/mol
Exact Mass816.22
IUPAC Name—
SMILESCc1ccccc1-c1cn2c(n1)c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc1c1cccnc12.[Pt+2]
InChIInChI=1S/C42H31N5O.Pt/c1-26-10-5-6-11-30(26)36-25-46-40-34(13-9-20-44-40)31-17-15-28(23-35(31)41(46)45-36)48-29-16-18-33-32-12-7-8-14-37(32)47(38(33)24-29)39-22-27(19-21-43-39)42(2,3)4;/h5-22,25H,1-4H3;/q-2;+2
InChIKeyBXXSHZVCTIJRTI-UHFFFAOYSA-N
XLogP10.19
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.82
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(7-tert-butylpyrido[2,3-b]indol-9-yl)benzene-2-id-1-yl]oxy-2-(2-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164704190
CID 164704143
CID 164704143
CID 164703851
CID 164703851
acetic acid;2-(2-methylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;2-(2-methylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine;platinum(2+)
CID 163880827
CID 168811460
CID 168811460
8-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene;platinum(2+)
CID 169289161
CID 154610691
CID 154610691
CID 164704200
CID 164704200
CID 164703835
CID 164703835
platinum(2+);11-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)oxy-2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 164703962
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
CID 164704201
CID 164704201

Frequently Asked Questions

What is the IUPAC name of CID 164704232?
The IUPAC name of CID 164704232 (CID 164704232) is not available.
What is the SMILES notation for CID 164704232?
The canonical SMILES for CID 164704232 is Cc1ccccc1-c1cn2c(n1)c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc1c1cccnc12.[Pt+2].
What is the InChIKey of CID 164704232?
The InChIKey is BXXSHZVCTIJRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O.Pt/c1-26-10-5-6-11-30(26)36-25-46-40-34(13-9-20-44-40)31-17-15-28(23-35(31)41(46)45-36)48-29-16-18-33-32-12-7-8-14-37(32)47(38(33)24-29)39-22-27(19-21-43-39)42(2,3)4;/h5-22,25H,1-4H3;/q-2;+2.
What are the key properties of CID 164704232?
CID 164704232 has a molecular weight of 816.82 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704232 is sourced from PubChem (CID 164704232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).