CID 170942391

C64H44N4OPt-2 — CID 170942391

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4ccc3c3cc(ccc32)-c2ccccc2-c2ccccc2-c2ccccc2-c2cccc(c2)-c2ccccc2-[n+]2[c-]n(c3ccccc32)-c2[c-]c(ccc2)O4)c1.[Pt]
InChIInChI=1S/C64H44N4O.Pt/c1-64(2,3)45-34-35-65-63(38-45)68-59-33-30-44-37-57(59)56-32-31-48(40-62(56)68)69-47-19-15-18-46(39-47)66-41-67(61-29-13-12-28-60(61)66)58-27-11-10-22-51(58)43-17-14-16-42(36-43)49-20-4-6-23-52(49)54-25-8-9-26-55(54)53-24-7-5-21-50(44)53;/h4-38H,1-3H3;/q-2;
InChIKeyKHAFIJRHGWFVKN-UHFFFAOYSA-N
MW1080.16 g/mol
LogP15.54
Rot. Bonds1

About CID 170942391

CID 170942391 (PubChem CID 170942391) has the molecular formula C64H44N4OPt-2 and a molecular weight of 1080.16 g/mol.

Molecular Properties

Compound NameCID 170942391
PubChem CID170942391
Molecular FormulaC64H44N4OPt-2
Molecular Weight1080.16 g/mol
Exact Mass1079.32
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4ccc3c3cc(ccc32)-c2ccccc2-c2ccccc2-c2ccccc2-c2cccc(c2)-c2ccccc2-[n+]2[c-]n(c3ccccc32)-c2[c-]c(ccc2)O4)c1.[Pt]
InChIInChI=1S/C64H44N4O.Pt/c1-64(2,3)45-34-35-65-63(38-45)68-59-33-30-44-37-57(59)56-32-31-48(40-62(56)68)69-47-19-15-18-46(39-47)66-41-67(61-29-13-12-28-60(61)66)58-27-11-10-22-51(58)43-17-14-16-42(36-43)49-20-4-6-23-52(49)54-25-8-9-26-55(54)53-24-7-5-21-50(44)53;/h4-38H,1-3H3;/q-2;
InChIKeyKHAFIJRHGWFVKN-UHFFFAOYSA-N
XLogP15.54
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.16
LogP ≤ 515.54
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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Related Compounds

CID 170942439
CID 170942439
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594888
[7-[3-[3-[2,6-bis(3-trimethylgermylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-trimethylgermane;platinum
CID 168743754
2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594799
CID 164734020
CID 164734020
2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594723
[4-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]phenyl]-trimethylgermane;platinum
CID 168743642
[3-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]phenyl]-triphenylsilane;platinum
CID 155657266
9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166562634
7-(2-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 167345528
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(3,5-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 165161442

Frequently Asked Questions

What is the IUPAC name of CID 170942391?
The IUPAC name of CID 170942391 (CID 170942391) is not available.
What is the SMILES notation for CID 170942391?
The canonical SMILES for CID 170942391 is CC(C)(C)c1ccnc(-n2c3[c-]c4ccc3c3cc(ccc32)-c2ccccc2-c2ccccc2-c2ccccc2-c2cccc(c2)-c2ccccc2-[n+]2[c-]n(c3ccccc32)-c2[c-]c(ccc2)O4)c1.[Pt].
What is the InChIKey of CID 170942391?
The InChIKey is KHAFIJRHGWFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N4O.Pt/c1-64(2,3)45-34-35-65-63(38-45)68-59-33-30-44-37-57(59)56-32-31-48(40-62(56)68)69-47-19-15-18-46(39-47)66-41-67(61-29-13-12-28-60(61)66)58-27-11-10-22-51(58)43-17-14-16-42(36-43)49-20-4-6-23-52(49)54-25-8-9-26-55(54)53-24-7-5-21-50(44)53;/h4-38H,1-3H3;/q-2;.
What are the key properties of CID 170942391?
CID 170942391 has a molecular weight of 1080.16 g/mol, XLogP of 15.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170942391 is sourced from PubChem (CID 170942391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).