CID 171576360

C70H48N5OPt-3 — CID 171576360

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c(cc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt]
InChIInChI=1S/C70H48N5O.Pt/c1-70(2,3)47-37-38-71-67(39-47)74-64-41-50(35-36-56(64)60-42-59-54-26-11-10-25-53(54)57-30-18-31-58-55-27-12-13-32-61(55)75(69(57)58)66(59)43-65(60)74)76-49-24-16-23-48(40-49)72-44-73(63-34-15-14-33-62(63)72)68-51(45-19-6-4-7-20-45)28-17-29-52(68)46-21-8-5-9-22-46;/h4-39,42-44H,1-3H3;/q-3;
InChIKeyHPHANPVMXVWYQG-UHFFFAOYSA-N
MW1170.27 g/mol
LogP18.35
Rot. Bonds7

About CID 171576360

CID 171576360 (PubChem CID 171576360) has the molecular formula C70H48N5OPt-3 and a molecular weight of 1170.27 g/mol.

Molecular Properties

Compound NameCID 171576360
PubChem CID171576360
Molecular FormulaC70H48N5OPt-3
Molecular Weight1170.27 g/mol
Exact Mass1169.35
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c(cc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt]
InChIInChI=1S/C70H48N5O.Pt/c1-70(2,3)47-37-38-71-67(39-47)74-64-41-50(35-36-56(64)60-42-59-54-26-11-10-25-53(54)57-30-18-31-58-55-27-12-13-32-61(55)75(69(57)58)66(59)43-65(60)74)76-49-24-16-23-48(40-49)72-44-73(63-34-15-14-33-62(63)72)68-51(45-19-6-4-7-20-45)28-17-29-52(68)46-21-8-5-9-22-46;/h4-39,42-44H,1-3H3;/q-3;
InChIKeyHPHANPVMXVWYQG-UHFFFAOYSA-N
XLogP18.35
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.27
LogP ≤ 518.35
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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Related Compounds

CID 171576301
CID 171576301
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
2-[3-[3-(3-tert-butylphenyl)-4-phenyl-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652749
2-[3-[3-(3-tert-butylphenyl)-4-phenyl-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 162449630
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-ditert-butyl-4-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783241
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176782787
2-[[4-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]-3H-pyridin-3-id-2-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 168848492
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169066090
9-(4-tert-butyl-5-phenyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168780235
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-5-(4-phenylphenyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172531232
2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-[4-(3-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082977

Frequently Asked Questions

What is the IUPAC name of CID 171576360?
The IUPAC name of CID 171576360 (CID 171576360) is not available.
What is the SMILES notation for CID 171576360?
The canonical SMILES for CID 171576360 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c(cc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt].
What is the InChIKey of CID 171576360?
The InChIKey is HPHANPVMXVWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N5O.Pt/c1-70(2,3)47-37-38-71-67(39-47)74-64-41-50(35-36-56(64)60-42-59-54-26-11-10-25-53(54)57-30-18-31-58-55-27-12-13-32-61(55)75(69(57)58)66(59)43-65(60)74)76-49-24-16-23-48(40-49)72-44-73(63-34-15-14-33-62(63)72)68-51(45-19-6-4-7-20-45)28-17-29-52(68)46-21-8-5-9-22-46;/h4-39,42-44H,1-3H3;/q-3;.
What are the key properties of CID 171576360?
CID 171576360 has a molecular weight of 1170.27 g/mol, XLogP of 18.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171576360 is sourced from PubChem (CID 171576360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).