CID 176843620

C68H70N4OPPt-3 — CID 176843620

IUPAC—
SMILESCCCCp1c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c(cccc21)n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C68H70N4OP.Pt/c1-14-15-33-74-59-30-22-29-57-62(59)63-58(72(57)61-39-46(31-32-69-61)65(2,3)4)41-52(42-60(63)74)73-51-26-21-25-50(40-51)70-43-71(56-28-20-19-27-55(56)70)64-53(44-23-17-16-18-24-44)37-49(68(11,12)13)38-54(64)45-34-47(66(5,6)7)36-48(35-45)67(8,9)10;/h16-32,34-39,42-43H,14-15,33H2,1-13H3;/q-3;
InChIKeyDABCVEWMLNYELO-UHFFFAOYSA-N
MW1185.39 g/mol
LogP19.88
Rot. Bonds10

About CID 176843620

CID 176843620 (PubChem CID 176843620) has the molecular formula C68H70N4OPPt-3 and a molecular weight of 1185.39 g/mol.

Molecular Properties

Compound NameCID 176843620
PubChem CID176843620
Molecular FormulaC68H70N4OPPt-3
Molecular Weight1185.39 g/mol
Exact Mass1184.50
IUPAC Name—
SMILESCCCCp1c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c(cccc21)n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C68H70N4OP.Pt/c1-14-15-33-74-59-30-22-29-57-62(59)63-58(72(57)61-39-46(31-32-69-61)65(2,3)4)41-52(42-60(63)74)73-51-26-21-25-50(40-51)70-43-71(56-28-20-19-27-55(56)70)64-53(44-23-17-16-18-24-44)37-49(68(11,12)13)38-54(64)45-34-47(66(5,6)7)36-48(35-45)67(8,9)10;/h16-32,34-39,42-43H,14-15,33H2,1-13H3;/q-3;
InChIKeyDABCVEWMLNYELO-UHFFFAOYSA-N
XLogP19.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.39
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176843474
CID 176843474
CID 176843916
CID 176843916
CID 176843944
CID 176843944
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6-dipropyl-1H-carbazol-1-ide;platinum
CID 177128647
9-(4-tert-butyl-2-pyridinyl)-5,6-dipropyl-2-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177128607
CID 176843870
CID 176843870
CID 176843688
CID 176843688
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
CID 176843545
CID 176843545
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
6-tert-butyl-2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)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 170780487
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 176843620?
The IUPAC name of CID 176843620 (CID 176843620) is not available.
What is the SMILES notation for CID 176843620?
The canonical SMILES for CID 176843620 is CCCCp1c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c(cccc21)n3-c1cc(C(C)(C)C)ccn1.[Pt].
What is the InChIKey of CID 176843620?
The InChIKey is DABCVEWMLNYELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N4OP.Pt/c1-14-15-33-74-59-30-22-29-57-62(59)63-58(72(57)61-39-46(31-32-69-61)65(2,3)4)41-52(42-60(63)74)73-51-26-21-25-50(40-51)70-43-71(56-28-20-19-27-55(56)70)64-53(44-23-17-16-18-24-44)37-49(68(11,12)13)38-54(64)45-34-47(66(5,6)7)36-48(35-45)67(8,9)10;/h16-32,34-39,42-43H,14-15,33H2,1-13H3;/q-3;.
What are the key properties of CID 176843620?
CID 176843620 has a molecular weight of 1185.39 g/mol, XLogP of 19.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843620 is sourced from PubChem (CID 176843620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).