CID 171047947

C72H74N4OPt-2 — CID 171047947

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C72H74N4O.Pt/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75;/h17-30,33-38,41-42H,31-32H2,1-16H3;/q-2;
InChIKeyIWPIGEWGDHFSQM-UHFFFAOYSA-N
MW1206.49 g/mol
LogP18.44
Rot. Bonds4

About CID 171047947

CID 171047947 (PubChem CID 171047947) has the molecular formula C72H74N4OPt-2 and a molecular weight of 1206.49 g/mol.

Molecular Properties

Compound NameCID 171047947
PubChem CID171047947
Molecular FormulaC72H74N4OPt-2
Molecular Weight1206.49 g/mol
Exact Mass1205.55
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C72H74N4O.Pt/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75;/h17-30,33-38,41-42H,31-32H2,1-16H3;/q-2;
InChIKeyIWPIGEWGDHFSQM-UHFFFAOYSA-N
XLogP18.44
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.49
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171047947?
The IUPAC name of CID 171047947 (CID 171047947) is not available.
What is the SMILES notation for CID 171047947?
The canonical SMILES for CID 171047947 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 171047947?
The InChIKey is IWPIGEWGDHFSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74N4O.Pt/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75;/h17-30,33-38,41-42H,31-32H2,1-16H3;/q-2;.
What are the key properties of CID 171047947?
CID 171047947 has a molecular weight of 1206.49 g/mol, XLogP of 18.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047947 is sourced from PubChem (CID 171047947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).