CID 167399469

C45H50N5Pt- — CID 167399469

IUPAC—
SMILESCN(c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C(C)(C)C)ccn1)c1[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C45H50N5.Pt/c1-43(2,3)30-16-19-40-41(24-30)49(11)28-50(40,29-49)35-23-32(45(7,8)9)22-34(26-35)47(10)33-17-18-37-36-14-12-13-15-38(36)48(39(37)27-33)42-25-31(20-21-46-42)44(4,5)6;/h12-25,28H,29H2,1-11H3;/q-1;/t49-,50+;/m0./s1
InChIKeyGZHGCHDKTOALAO-FOZGCAMMSA-N
MW856.01 g/mol
LogP11.12
Rot. Bonds4

About CID 167399469

CID 167399469 (PubChem CID 167399469) has the molecular formula C45H50N5Pt- and a molecular weight of 856.01 g/mol.

Molecular Properties

Compound NameCID 167399469
PubChem CID167399469
Molecular FormulaC45H50N5Pt-
Molecular Weight856.01 g/mol
Exact Mass855.37
IUPAC Name—
SMILESCN(c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C(C)(C)C)ccn1)c1[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C45H50N5.Pt/c1-43(2,3)30-16-19-40-41(24-30)49(11)28-50(40,29-49)35-23-32(45(7,8)9)22-34(26-35)47(10)33-17-18-37-36-14-12-13-15-38(36)48(39(37)27-33)42-25-31(20-21-46-42)44(4,5)6;/h12-25,28H,29H2,1-11H3;/q-1;/t49-,50+;/m0./s1
InChIKeyGZHGCHDKTOALAO-FOZGCAMMSA-N
XLogP11.12
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 167399652
CID 167399652
CID 167399723
CID 167399723
CID 167399335
CID 167399335
CID 167399349
CID 167399349
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167399428
CID 167399428
4-tert-butyl-2-N-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-N-(3,5-ditert-butylphenyl)-2-N-methanidylbenzene-1,2-diamine;platinum
CID 169056487
CID 167381804
CID 167381804
CID 167399389
CID 167399389
CID 167382672
CID 167382672
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222

Frequently Asked Questions

What is the IUPAC name of CID 167399469?
The IUPAC name of CID 167399469 (CID 167399469) is not available.
What is the SMILES notation for CID 167399469?
The canonical SMILES for CID 167399469 is CN(c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C(C)(C)C)ccn1)c1[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 167399469?
The InChIKey is GZHGCHDKTOALAO-FOZGCAMMSA-N. The full InChI is InChI=1S/C45H50N5.Pt/c1-43(2,3)30-16-19-40-41(24-30)49(11)28-50(40,29-49)35-23-32(45(7,8)9)22-34(26-35)47(10)33-17-18-37-36-14-12-13-15-38(36)48(39(37)27-33)42-25-31(20-21-46-42)44(4,5)6;/h12-25,28H,29H2,1-11H3;/q-1;/t49-,50+;/m0./s1.
What are the key properties of CID 167399469?
CID 167399469 has a molecular weight of 856.01 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399469 is sourced from PubChem (CID 167399469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).