CID 89265155

C51H42BO2 — CID 89265155

IUPAC—
SMILESC=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccc([B]OC(C)(C)C(=C)O)cc1)c1cc(-c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C51H42BO2/c1-6-36(30-38-16-11-10-14-34(38)2)41-22-28-46-47-29-23-42(40-21-20-37-15-12-13-17-39(37)31-40)33-49(47)51(48(46)32-41,43-18-8-7-9-19-43)44-24-26-45(27-25-44)52-54-50(4,5)35(3)53/h6-33,53H,1,3H2,2,4-5H3/b36-30+
InChIKeyDAHKFUQGVATYNN-FMIFUCRQSA-N
MW697.71 g/mol
LogP12.02
Rot. Bonds10

About CID 89265155

CID 89265155 (PubChem CID 89265155) has the molecular formula C51H42BO2 and a molecular weight of 697.71 g/mol.

Molecular Properties

Compound NameCID 89265155
PubChem CID89265155
Molecular FormulaC51H42BO2
Molecular Weight697.71 g/mol
Exact Mass697.33
IUPAC Name—
SMILESC=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccc([B]OC(C)(C)C(=C)O)cc1)c1cc(-c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C51H42BO2/c1-6-36(30-38-16-11-10-14-34(38)2)41-22-28-46-47-29-23-42(40-21-20-37-15-12-13-17-39(37)31-40)33-49(47)51(48(46)32-41,43-18-8-7-9-19-43)44-24-26-45(27-25-44)52-54-50(4,5)35(3)53/h6-33,53H,1,3H2,2,4-5H3/b36-30+
InChIKeyDAHKFUQGVATYNN-FMIFUCRQSA-N
XLogP12.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline
CID 143607862
9-[4-(4-methylphenyl)phenyl]-2,7-dinaphthalen-2-yl-9-phenylfluorene
CID 58894843
9,9-dinaphthalen-2-yl-2,7-bis(4-phenylphenyl)fluorene
CID 144772685
2,9,9-trinaphthalen-2-ylfluorene
CID 144772576
2-[3-(3-naphthalen-2-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591120
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-9-yl]phenoxy]ethanol
CID 171457359
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 140765440
2-[6-(2,11-dinaphthalen-2-ylbenzo[b]fluoren-11-yl)naphthalen-2-yl]oxyethyl prop-2-enoate
CID 144924149
2-[7-(1,1,2,2,3,3,4,4-octafluoropentoxy)naphthalen-2-yl]-9,9-diphenylfluorene
CID 145340814
4-(4-naphthalen-2-ylphenyl)-2-[7-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-9,9-diphenylfluoren-2-yl]quinazoline
CID 144856654

Frequently Asked Questions

What is the IUPAC name of CID 89265155?
The IUPAC name of CID 89265155 (CID 89265155) is not available.
What is the SMILES notation for CID 89265155?
The canonical SMILES for CID 89265155 is C=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccc([B]OC(C)(C)C(=C)O)cc1)c1cc(-c3ccc4ccccc4c3)ccc1-2.
What is the InChIKey of CID 89265155?
The InChIKey is DAHKFUQGVATYNN-FMIFUCRQSA-N. The full InChI is InChI=1S/C51H42BO2/c1-6-36(30-38-16-11-10-14-34(38)2)41-22-28-46-47-29-23-42(40-21-20-37-15-12-13-17-39(37)31-40)33-49(47)51(48(46)32-41,43-18-8-7-9-19-43)44-24-26-45(27-25-44)52-54-50(4,5)35(3)53/h6-33,53H,1,3H2,2,4-5H3/b36-30+.
What are the key properties of CID 89265155?
CID 89265155 has a molecular weight of 697.71 g/mol, XLogP of 12.02, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89265155 is sourced from PubChem (CID 89265155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).