CID 176843916

C68H70BN4OPt-3 — CID 176843916

IUPAC—
SMILESCC(C)(C)B1c2cc(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-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C68H70BN4O.Pt/c1-64(2,3)45-31-32-70-60(38-45)73-58-30-22-27-54-61(58)62-55(69(54)68(13,14)15)40-51(41-59(62)73)74-50-26-21-25-49(39-50)71-42-72(57-29-20-19-28-56(57)71)63-52(43-23-17-16-18-24-43)36-48(67(10,11)12)37-53(63)44-33-46(65(4,5)6)35-47(34-44)66(7,8)9;/h16-38,40,42H,1-15H3;/q-3;
InChIKeySHWYDAQMXPRXQP-UHFFFAOYSA-N
MW1165.22 g/mol
LogP17.22
Rot. Bonds7

About CID 176843916

CID 176843916 (PubChem CID 176843916) has the molecular formula C68H70BN4OPt-3 and a molecular weight of 1165.22 g/mol.

Molecular Properties

Compound NameCID 176843916
PubChem CID176843916
Molecular FormulaC68H70BN4OPt-3
Molecular Weight1165.22 g/mol
Exact Mass1164.53
IUPAC Name—
SMILESCC(C)(C)B1c2cc(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-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C68H70BN4O.Pt/c1-64(2,3)45-31-32-70-60(38-45)73-58-30-22-27-54-61(58)62-55(69(54)68(13,14)15)40-51(41-59(62)73)74-50-26-21-25-49(39-50)71-42-72(57-29-20-19-28-56(57)71)63-52(43-23-17-16-18-24-43)36-48(67(10,11)12)37-53(63)44-33-46(65(4,5)6)35-47(34-44)66(7,8)9;/h16-38,40,42H,1-15H3;/q-3;
InChIKeySHWYDAQMXPRXQP-UHFFFAOYSA-N
XLogP17.22
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.22
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176843474
CID 176843474
CID 176843944
CID 176843944
CID 176843620
CID 176843620
CID 176843545
CID 176843545
CID 176843688
CID 176843688
CID 176843870
CID 176843870
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-[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-(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
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
CID 176843872
CID 176843872
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671

Frequently Asked Questions

What is the IUPAC name of CID 176843916?
The IUPAC name of CID 176843916 (CID 176843916) is not available.
What is the SMILES notation for CID 176843916?
The canonical SMILES for CID 176843916 is CC(C)(C)B1c2cc(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-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt].
What is the InChIKey of CID 176843916?
The InChIKey is SHWYDAQMXPRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70BN4O.Pt/c1-64(2,3)45-31-32-70-60(38-45)73-58-30-22-27-54-61(58)62-55(69(54)68(13,14)15)40-51(41-59(62)73)74-50-26-21-25-49(39-50)71-42-72(57-29-20-19-28-56(57)71)63-52(43-23-17-16-18-24-43)36-48(67(10,11)12)37-53(63)44-33-46(65(4,5)6)35-47(34-44)66(7,8)9;/h16-38,40,42H,1-15H3;/q-3;.
What are the key properties of CID 176843916?
CID 176843916 has a molecular weight of 1165.22 g/mol, XLogP of 17.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843916 is sourced from PubChem (CID 176843916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).