CID 155794704

C40H30N5OPtS-3 — CID 155794704

IUPAC—
SMILESCN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2c1ccc1sc3ncccc3c21.[Pt]
InChIInChI=1S/C40H30N5OS.Pt/c1-40(2,3)25-18-20-41-36(21-25)45-32-13-6-5-11-29(32)30-15-14-28(23-34(30)45)46-27-10-7-9-26(22-27)44-24-43(4)33-16-17-35-37(38(33)44)31-12-8-19-42-39(31)47-35;/h5-21,24H,1-4H3;/q-3;
InChIKeyKFKUIPUVFHJDSA-UHFFFAOYSA-N
MW823.86 g/mol
LogP10.34
Rot. Bonds4

About CID 155794704

CID 155794704 (PubChem CID 155794704) has the molecular formula C40H30N5OPtS-3 and a molecular weight of 823.86 g/mol.

Molecular Properties

Compound NameCID 155794704
PubChem CID155794704
Molecular FormulaC40H30N5OPtS-3
Molecular Weight823.86 g/mol
Exact Mass823.18
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2c1ccc1sc3ncccc3c21.[Pt]
InChIInChI=1S/C40H30N5OS.Pt/c1-40(2,3)25-18-20-41-36(21-25)45-32-13-6-5-11-29(32)30-15-14-28(23-34(30)45)46-27-10-7-9-26(22-27)44-24-43(4)33-16-17-35-37(38(33)44)31-12-8-19-42-39(31)47-35;/h5-21,24H,1-4H3;/q-3;
InChIKeyKFKUIPUVFHJDSA-UHFFFAOYSA-N
XLogP10.34
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-1-methyl-2H-[1]benzothiolo[3,2-e]benzimidazol-2-ide;platinum
CID 155794672
1-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-3,6-dimethyl-2H-imidazo[4,5-c]carbazol-2-ide;platinum
CID 155794670
1-[3-tert-butyl-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-3-methyl-2H-[1]benzofuro[3,2-e]benzimidazol-2-ide;platinum
CID 155794738
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzothiophen-4-yl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783920
3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-6-methyl-1-phenyl-2H-imidazo[4,5-c]carbazol-2-ide;platinum
CID 155794721
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168836099
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-naphthalen-1-yl-2H-imidazo[4,5-b]pyridin-2-id-3-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176782450
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-c]pyridin-2-id-3-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783219
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-(2,4,5-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651636
14-[3-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-5-tert-butyl-2-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-id-3-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;platinum
CID 176782893
9-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 164931627
2-[3-[5-tert-butyl-3-(4-tert-butyl-2-methylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652428

Frequently Asked Questions

What is the IUPAC name of CID 155794704?
The IUPAC name of CID 155794704 (CID 155794704) is not available.
What is the SMILES notation for CID 155794704?
The canonical SMILES for CID 155794704 is CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2c1ccc1sc3ncccc3c21.[Pt].
What is the InChIKey of CID 155794704?
The InChIKey is KFKUIPUVFHJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N5OS.Pt/c1-40(2,3)25-18-20-41-36(21-25)45-32-13-6-5-11-29(32)30-15-14-28(23-34(30)45)46-27-10-7-9-26(22-27)44-24-43(4)33-16-17-35-37(38(33)44)31-12-8-19-42-39(31)47-35;/h5-21,24H,1-4H3;/q-3;.
What are the key properties of CID 155794704?
CID 155794704 has a molecular weight of 823.86 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155794704 is sourced from PubChem (CID 155794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).