CID 171046979

C76H65N5OPt-2 — CID 171046979

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C76H65N5O.Pt/c1-73(2,3)47-35-38-77-70(41-47)81-66-31-18-15-27-56(66)57-34-33-51(43-68(57)81)82-50-22-19-21-49(42-50)78-46-79-71-58(28-20-32-67(71)78)52-23-11-12-24-53(52)59-44-62-63(76(9,10)37-36-75(62,7)8)45-60(59)61-39-48(74(4,5)6)40-69(72(61)79)80-64-29-16-13-25-54(64)55-26-14-17-30-65(55)80;/h11-35,38-41,44-45H,36-37H2,1-10H3;/q-2;
InChIKeyMXTMPPLJJYHVLI-UHFFFAOYSA-N
MW1259.47 g/mol
LogP18.95
Rot. Bonds5

About CID 171046979

CID 171046979 (PubChem CID 171046979) has the molecular formula C76H65N5OPt-2 and a molecular weight of 1259.47 g/mol.

Molecular Properties

Compound NameCID 171046979
PubChem CID171046979
Molecular FormulaC76H65N5OPt-2
Molecular Weight1259.47 g/mol
Exact Mass1258.48
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C76H65N5O.Pt/c1-73(2,3)47-35-38-77-70(41-47)81-66-31-18-15-27-56(66)57-34-33-51(43-68(57)81)82-50-22-19-21-49(42-50)78-46-79-71-58(28-20-32-67(71)78)52-23-11-12-24-53(52)59-44-62-63(76(9,10)37-36-75(62,7)8)45-60(59)61-39-48(74(4,5)6)40-69(72(61)79)80-64-29-16-13-25-54(64)55-26-14-17-30-65(55)80;/h11-35,38-41,44-45H,36-37H2,1-10H3;/q-2;
InChIKeyMXTMPPLJJYHVLI-UHFFFAOYSA-N
XLogP18.95
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.47
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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CID 171047947
CID 171047657
CID 171047657
CID 171047719
CID 171047719
CID 171048091
CID 171048091
CID 171048351
CID 171048351
CID 164734020
CID 164734020
CID 164734067
CID 164734067
CID 171048029
CID 171048029
CID 171046719
CID 171046719
CID 171048253
CID 171048253
CID 171047341
CID 171047341
CID 177102591
CID 177102591

Frequently Asked Questions

What is the IUPAC name of CID 171046979?
The IUPAC name of CID 171046979 (CID 171046979) is not available.
What is the SMILES notation for CID 171046979?
The canonical SMILES for CID 171046979 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 171046979?
The InChIKey is MXTMPPLJJYHVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H65N5O.Pt/c1-73(2,3)47-35-38-77-70(41-47)81-66-31-18-15-27-56(66)57-34-33-51(43-68(57)81)82-50-22-19-21-49(42-50)78-46-79-71-58(28-20-32-67(71)78)52-23-11-12-24-53(52)59-44-62-63(76(9,10)37-36-75(62,7)8)45-60(59)61-39-48(74(4,5)6)40-69(72(61)79)80-64-29-16-13-25-54(64)55-26-14-17-30-65(55)80;/h11-35,38-41,44-45H,36-37H2,1-10H3;/q-2;.
What are the key properties of CID 171046979?
CID 171046979 has a molecular weight of 1259.47 g/mol, XLogP of 18.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046979 is sourced from PubChem (CID 171046979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).