CID 176844597

C63H40N6OPt-2 — CID 176844597

IUPAC—
SMILESCn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc6)ccc5)[c-]c4n(-c4ccccn4)c3c3c(c4ccccc4n3-c3ccccc3)c21.[Pt]
InChIInChI=1S/C63H40N6O.Pt/c1-65-53-31-13-11-27-50(53)57-58-52-35-34-47(40-55(52)69(56-33-15-16-36-64-56)62(58)63-59(61(57)65)51-28-12-14-32-54(51)68(63)44-23-9-4-10-24-44)70-46-26-17-25-45(39-46)66-37-38-67(41-66)60-48(42-19-5-2-6-20-42)29-18-30-49(60)43-21-7-3-8-22-43;/h2-38H,1H3;/q-2;
InChIKeyMQHMJLTUYPVCIA-UHFFFAOYSA-N
MW1092.13 g/mol
LogP14.51
Rot. Bonds8

About CID 176844597

CID 176844597 (PubChem CID 176844597) has the molecular formula C63H40N6OPt-2 and a molecular weight of 1092.13 g/mol.

Molecular Properties

Compound NameCID 176844597
PubChem CID176844597
Molecular FormulaC63H40N6OPt-2
Molecular Weight1092.13 g/mol
Exact Mass1091.29
IUPAC Name—
SMILESCn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc6)ccc5)[c-]c4n(-c4ccccn4)c3c3c(c4ccccc4n3-c3ccccc3)c21.[Pt]
InChIInChI=1S/C63H40N6O.Pt/c1-65-53-31-13-11-27-50(53)57-58-52-35-34-47(40-55(52)69(56-33-15-16-36-64-56)62(58)63-59(61(57)65)51-28-12-14-32-54(51)68(63)44-23-9-4-10-24-44)70-46-26-17-25-45(39-46)66-37-38-67(41-66)60-48(42-19-5-2-6-20-42)29-18-30-49(60)43-21-7-3-8-22-43;/h2-38H,1H3;/q-2;
InChIKeyMQHMJLTUYPVCIA-UHFFFAOYSA-N
XLogP14.51
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.13
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 176844642
CID 176844642
CID 176844906
CID 176844906
15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844596
CID 176844593
CID 176844593
CID 176844634
CID 176844634
CID 176844829
CID 176844829
CID 176844855
CID 176844855
18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844639
CID 176844620
CID 176844620
CID 176844702
CID 176844702
9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 176844631
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 168784515

Frequently Asked Questions

What is the IUPAC name of CID 176844597?
The IUPAC name of CID 176844597 (CID 176844597) is not available.
What is the SMILES notation for CID 176844597?
The canonical SMILES for CID 176844597 is Cn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc6)ccc5)[c-]c4n(-c4ccccn4)c3c3c(c4ccccc4n3-c3ccccc3)c21.[Pt].
What is the InChIKey of CID 176844597?
The InChIKey is MQHMJLTUYPVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N6O.Pt/c1-65-53-31-13-11-27-50(53)57-58-52-35-34-47(40-55(52)69(56-33-15-16-36-64-56)62(58)63-59(61(57)65)51-28-12-14-32-54(51)68(63)44-23-9-4-10-24-44)70-46-26-17-25-45(39-46)66-37-38-67(41-66)60-48(42-19-5-2-6-20-42)29-18-30-49(60)43-21-7-3-8-22-43;/h2-38H,1H3;/q-2;.
What are the key properties of CID 176844597?
CID 176844597 has a molecular weight of 1092.13 g/mol, XLogP of 14.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844597 is sourced from PubChem (CID 176844597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).