CID 156627330

C46H35N4O2Pt-3 — CID 156627330

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6[CH-]N(c7ccccc7)c7ccccc76)[c-]c5c4c23)c1.[Pt]
InChIInChI=1S/C46H35N4O2.Pt/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49;/h5-22,25-29H,1-4H3;/q-3;
InChIKeyPWLRQDWSXHAZEM-UHFFFAOYSA-N
MW870.89 g/mol
LogP12.59
Rot. Bonds6

About CID 156627330

CID 156627330 (PubChem CID 156627330) has the molecular formula C46H35N4O2Pt-3 and a molecular weight of 870.89 g/mol.

Molecular Properties

Compound NameCID 156627330
PubChem CID156627330
Molecular FormulaC46H35N4O2Pt-3
Molecular Weight870.89 g/mol
Exact Mass870.24
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6[CH-]N(c7ccccc7)c7ccccc76)[c-]c5c4c23)c1.[Pt]
InChIInChI=1S/C46H35N4O2.Pt/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49;/h5-22,25-29H,1-4H3;/q-3;
InChIKeyPWLRQDWSXHAZEM-UHFFFAOYSA-N
XLogP12.59
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.89
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 156627313
CID 156627313
CID 156627382
CID 156627382
4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole
CID 156627331
1,2-bis[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]azaborinine;platinum(2+)
CID 166028838
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077
3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
CID 138629061
2-[[3-[2,6-di(propan-2-yl)phenyl]-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]methyl]-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 164700978
CID 175329232
CID 175329232
2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol
CID 175111822
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 155650999
CID 168857680
CID 168857680

Frequently Asked Questions

What is the IUPAC name of CID 156627330?
The IUPAC name of CID 156627330 (CID 156627330) is not available.
What is the SMILES notation for CID 156627330?
The canonical SMILES for CID 156627330 is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6[CH-]N(c7ccccc7)c7ccccc76)[c-]c5c4c23)c1.[Pt].
What is the InChIKey of CID 156627330?
The InChIKey is PWLRQDWSXHAZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N4O2.Pt/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49;/h5-22,25-29H,1-4H3;/q-3;.
What are the key properties of CID 156627330?
CID 156627330 has a molecular weight of 870.89 g/mol, XLogP of 12.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156627330 is sourced from PubChem (CID 156627330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).