CID 155616281

C54H39BN6OPt — CID 155616281

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C54H39BN6O.Pt/c1-54(2,3)38-29-30-56-51(33-38)59-46-22-11-10-19-43(46)44-27-25-40(35-50(44)59)62-39-26-28-47-45(34-39)53-57-31-32-58(53)55-60(47)48-23-12-13-24-49(48)61(55)52-41(36-15-6-4-7-16-36)20-14-21-42(52)37-17-8-5-9-18-37;/h4-33H,1-3H3;/q-2;+2
InChIKeyFATBGTKGRNFGCV-UHFFFAOYSA-N
MW993.84 g/mol
LogP13.20
Rot. Bonds6

About CID 155616281

CID 155616281 (PubChem CID 155616281) has the molecular formula C54H39BN6OPt and a molecular weight of 993.84 g/mol.

Molecular Properties

Compound NameCID 155616281
PubChem CID155616281
Molecular FormulaC54H39BN6OPt
Molecular Weight993.84 g/mol
Exact Mass993.29
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C54H39BN6O.Pt/c1-54(2,3)38-29-30-56-51(33-38)59-46-22-11-10-19-43(46)44-27-25-40(35-50(44)59)62-39-26-28-47-45(34-39)53-57-31-32-58(53)55-60(47)48-23-12-13-24-49(48)61(55)52-41(36-15-6-4-7-16-36)20-14-21-42(52)37-17-8-5-9-18-37;/h4-33H,1-3H3;/q-2;+2
InChIKeyFATBGTKGRNFGCV-UHFFFAOYSA-N
XLogP13.20
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.84
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 166589295
CID 166589295
CID 155616457
CID 155616457
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
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
CID 171576360
CID 171576360
CID 171576301
CID 171576301
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-(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
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
CID 162027642
CID 162027642

Frequently Asked Questions

What is the IUPAC name of CID 155616281?
The IUPAC name of CID 155616281 (CID 155616281) is not available.
What is the SMILES notation for CID 155616281?
The canonical SMILES for CID 155616281 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)N4B(N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc64)n4ccnc4-5)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 155616281?
The InChIKey is FATBGTKGRNFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BN6O.Pt/c1-54(2,3)38-29-30-56-51(33-38)59-46-22-11-10-19-43(46)44-27-25-40(35-50(44)59)62-39-26-28-47-45(34-39)53-57-31-32-58(53)55-60(47)48-23-12-13-24-49(48)61(55)52-41(36-15-6-4-7-16-36)20-14-21-42(52)37-17-8-5-9-18-37;/h4-33H,1-3H3;/q-2;+2.
What are the key properties of CID 155616281?
CID 155616281 has a molecular weight of 993.84 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616281 is sourced from PubChem (CID 155616281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).