CID 142315314

C29H36B2O2 — CID 142315314

IUPAC—
SMILES[B]c1ccc2c(c1)C(CCCC=C)(CCCC=C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C29H36B2O2/c1-7-9-11-17-29(18-12-10-8-2)25-19-21(30)13-15-23(25)24-16-14-22(20-26(24)29)31-32-27(3,4)28(5,6)33-31/h7-8,13-16,19-20H,1-2,9-12,17-18H2,3-6H3
InChIKeyWZMRPWWQNRRMFY-UHFFFAOYSA-N
MW438.23 g/mol
LogP5.76
Rot. Bonds9

About CID 142315314

CID 142315314 (PubChem CID 142315314) has the molecular formula C29H36B2O2 and a molecular weight of 438.23 g/mol.

Molecular Properties

Compound NameCID 142315314
PubChem CID142315314
Molecular FormulaC29H36B2O2
Molecular Weight438.23 g/mol
Exact Mass438.29
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(CCCC=C)(CCCC=C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C29H36B2O2/c1-7-9-11-17-29(18-12-10-8-2)25-19-21(30)13-15-23(25)24-16-14-22(20-26(24)29)31-32-27(3,4)28(5,6)33-31/h7-8,13-16,19-20H,1-2,9-12,17-18H2,3-6H3
InChIKeyWZMRPWWQNRRMFY-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.23
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 163431585
CID 163431585
2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102153044
CID 123510218
CID 123510218
2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59801291
ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073
CID 88941720
CID 88941720
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139257864
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126

Frequently Asked Questions

What is the IUPAC name of CID 142315314?
The IUPAC name of CID 142315314 (CID 142315314) is not available.
What is the SMILES notation for CID 142315314?
The canonical SMILES for CID 142315314 is [B]c1ccc2c(c1)C(CCCC=C)(CCCC=C)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2.
What is the InChIKey of CID 142315314?
The InChIKey is WZMRPWWQNRRMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36B2O2/c1-7-9-11-17-29(18-12-10-8-2)25-19-21(30)13-15-23(25)24-16-14-22(20-26(24)29)31-32-27(3,4)28(5,6)33-31/h7-8,13-16,19-20H,1-2,9-12,17-18H2,3-6H3.
What are the key properties of CID 142315314?
CID 142315314 has a molecular weight of 438.23 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142315314 is sourced from PubChem (CID 142315314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).