CID 166043758

C54H46BN5OPtSi-2 — CID 166043758

IUPAC—
SMILES[2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c1-2.[Pt]
InChIInChI=1S/C54H46BN5OSi.Pt/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37;/h8-31,34H,1-7H3;/q-2;/i4D3;
InChIKeyKYNPAXFMXKMTSQ-NXIGQQGZSA-N
MW1017.99 g/mol
LogP9.48
Rot. Bonds7

About CID 166043758

CID 166043758 (PubChem CID 166043758) has the molecular formula C54H46BN5OPtSi-2 and a molecular weight of 1017.99 g/mol.

Molecular Properties

Compound NameCID 166043758
PubChem CID166043758
Molecular FormulaC54H46BN5OPtSi-2
Molecular Weight1017.99 g/mol
Exact Mass1017.34
IUPAC Name—
SMILES[2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c1-2.[Pt]
InChIInChI=1S/C54H46BN5OSi.Pt/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37;/h8-31,34H,1-7H3;/q-2;/i4D3;
InChIKeyKYNPAXFMXKMTSQ-NXIGQQGZSA-N
XLogP9.48
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.99
LogP ≤ 59.48
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 166043759
CID 166043759
CID 164734295
CID 164734295
2-[3-[5-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-3-(trideuteriomethyl)-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 154594784
CID 170930499
CID 170930499
CID 164734067
CID 164734067
2-[[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155657262
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
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
CID 164734023
CID 164734023
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
CID 155616633
CID 155616633
CID 164779037
CID 164779037

Frequently Asked Questions

What is the IUPAC name of CID 166043758?
The IUPAC name of CID 166043758 (CID 166043758) is not available.
What is the SMILES notation for CID 166043758?
The canonical SMILES for CID 166043758 is [2H]C([2H])([2H])[n+]1[c-]n2c3c1B(c1c(-c4ccccc4)cccc1-c1ccccc1)N(C)C=C3[Si](C)(C)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)[c-]c1-2.[Pt].
What is the InChIKey of CID 166043758?
The InChIKey is KYNPAXFMXKMTSQ-NXIGQQGZSA-N. The full InChI is InChI=1S/C54H46BN5OSi.Pt/c1-54(2,3)38-29-30-56-50(31-38)60-45-24-15-14-21-43(45)44-27-25-39(32-46(44)60)61-40-26-28-48-47(33-40)59-35-57(4)53-52(59)49(62(48,6)7)34-58(5)55(53)51-41(36-17-10-8-11-18-36)22-16-23-42(51)37-19-12-9-13-20-37;/h8-31,34H,1-7H3;/q-2;/i4D3;.
What are the key properties of CID 166043758?
CID 166043758 has a molecular weight of 1017.99 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166043758 is sourced from PubChem (CID 166043758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).