CID 89263922

C37H40B2O2 — CID 89263922

IUPAC—
SMILES[B]c1ccc2c(c1)C(c1ccc(OCC(C)CC)c(OCC(C)CC)c1)(c1cc(C)ccc1C)c1cc([B])ccc1-2
InChIInChI=1S/C37H40B2O2/c1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37/h9-20,23-24H,7-8,21-22H2,1-6H3
InChIKeyHSLBKPWBNBBPJB-UHFFFAOYSA-N
MW538.35 g/mol
LogP7.10
Rot. Bonds10

About CID 89263922

CID 89263922 (PubChem CID 89263922) has the molecular formula C37H40B2O2 and a molecular weight of 538.35 g/mol.

Molecular Properties

Compound NameCID 89263922
PubChem CID89263922
Molecular FormulaC37H40B2O2
Molecular Weight538.35 g/mol
Exact Mass538.32
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(c1ccc(OCC(C)CC)c(OCC(C)CC)c1)(c1cc(C)ccc1C)c1cc([B])ccc1-2
InChIInChI=1S/C37H40B2O2/c1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37/h9-20,23-24H,7-8,21-22H2,1-6H3
InChIKeyHSLBKPWBNBBPJB-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
CID 102469919
2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]
CID 58544758
CID 89075733
CID 89075733
N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
CID 58654793
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 58711224
9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 161104018
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 102482421
[5-methyl-2-(2-methylbutoxy)phenyl]methanol
CID 63325195
N-methyl-1-[5-methyl-2-(2-methylbutoxy)phenyl]ethanamine
CID 62103815
9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
CID 123187495
N-[4-[4-(N-[4-[9-[4-(3,7-dimethyloctoxy)phenyl]-9-(2,5-dimethylphenyl)-7-methylfluoren-2-yl]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 58250992
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414

Frequently Asked Questions

What is the IUPAC name of CID 89263922?
The IUPAC name of CID 89263922 (CID 89263922) is not available.
What is the SMILES notation for CID 89263922?
The canonical SMILES for CID 89263922 is [B]c1ccc2c(c1)C(c1ccc(OCC(C)CC)c(OCC(C)CC)c1)(c1cc(C)ccc1C)c1cc([B])ccc1-2.
What is the InChIKey of CID 89263922?
The InChIKey is HSLBKPWBNBBPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40B2O2/c1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37/h9-20,23-24H,7-8,21-22H2,1-6H3.
What are the key properties of CID 89263922?
CID 89263922 has a molecular weight of 538.35 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89263922 is sourced from PubChem (CID 89263922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).