CID 170935390

C43H40N4O2Pt — CID 170935390

IUPAC—
SMILESCc1ccc2c(c1)C[C@]1(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cccnc7n-5c46)ncc3)=N[C@]21C.[Pt+2]
InChIInChI=1S/C43H40N4O2.Pt/c1-24-12-13-31-27(17-24)23-42(8)43(31,9)46-39(49-42)26-14-16-44-36(19-26)48-35-22-34-32(18-25(35)2)41(6,7)33-21-28(40(3,4)5)20-30-29-11-10-15-45-38(29)47(34)37(30)33;/h10-18,20-21H,23H2,1-9H3;/q-2;+2/t42-,43+;/m0./s1
InChIKeyNUCXXWGSMGVCKR-BCZCHPDVSA-N
MW839.90 g/mol
LogP9.52
Rot. Bonds3

About CID 170935390

CID 170935390 (PubChem CID 170935390) has the molecular formula C43H40N4O2Pt and a molecular weight of 839.90 g/mol.

Molecular Properties

Compound NameCID 170935390
PubChem CID170935390
Molecular FormulaC43H40N4O2Pt
Molecular Weight839.90 g/mol
Exact Mass839.28
IUPAC Name—
SMILESCc1ccc2c(c1)C[C@]1(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cccnc7n-5c46)ncc3)=N[C@]21C.[Pt+2]
InChIInChI=1S/C43H40N4O2.Pt/c1-24-12-13-31-27(17-24)23-42(8)43(31,9)46-39(49-42)26-14-16-44-36(19-26)48-35-22-34-32(18-25(35)2)41(6,7)33-21-28(40(3,4)5)20-30-29-11-10-15-45-38(29)47(34)37(30)33;/h10-18,20-21H,23H2,1-9H3;/q-2;+2/t42-,43+;/m0./s1
InChIKeyNUCXXWGSMGVCKR-BCZCHPDVSA-N
XLogP9.52
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 59.52
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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Frequently Asked Questions

What is the IUPAC name of CID 170935390?
The IUPAC name of CID 170935390 (CID 170935390) is not available.
What is the SMILES notation for CID 170935390?
The canonical SMILES for CID 170935390 is Cc1ccc2c(c1)C[C@]1(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cccnc7n-5c46)ncc3)=N[C@]21C.[Pt+2].
What is the InChIKey of CID 170935390?
The InChIKey is NUCXXWGSMGVCKR-BCZCHPDVSA-N. The full InChI is InChI=1S/C43H40N4O2.Pt/c1-24-12-13-31-27(17-24)23-42(8)43(31,9)46-39(49-42)26-14-16-44-36(19-26)48-35-22-34-32(18-25(35)2)41(6,7)33-21-28(40(3,4)5)20-30-29-11-10-15-45-38(29)47(34)37(30)33;/h10-18,20-21H,23H2,1-9H3;/q-2;+2/t42-,43+;/m0./s1.
What are the key properties of CID 170935390?
CID 170935390 has a molecular weight of 839.90 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935390 is sourced from PubChem (CID 170935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).