CID 123510218

C43H52B2O2 — CID 123510218

IUPAC—
SMILES[B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C43H52B2O2/c1-7-9-11-13-15-31-17-21-33(22-18-31)43(34-23-19-32(20-24-34)16-14-12-10-8-2)39-29-35(44)25-27-37(39)38-28-26-36(30-40(38)43)45-46-41(3,4)42(5,6)47-45/h17-30H,7-16H2,1-6H3
InChIKeyBSJYQWFWNUEQCK-UHFFFAOYSA-N
MW622.51 g/mol
LogP9.39
Rot. Bonds13

About CID 123510218

CID 123510218 (PubChem CID 123510218) has the molecular formula C43H52B2O2 and a molecular weight of 622.51 g/mol.

Molecular Properties

Compound NameCID 123510218
PubChem CID123510218
Molecular FormulaC43H52B2O2
Molecular Weight622.51 g/mol
Exact Mass622.42
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C43H52B2O2/c1-7-9-11-13-15-31-17-21-33(22-18-31)43(34-23-19-32(20-24-34)16-14-12-10-8-2)39-29-35(44)25-27-37(39)38-28-26-36(30-40(38)43)45-46-41(3,4)42(5,6)47-45/h17-30H,7-16H2,1-6H3
InChIKeyBSJYQWFWNUEQCK-UHFFFAOYSA-N
XLogP9.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 59.39
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'}

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Related Compounds

CID 58556141
CID 58556141
2-[9,9-bis[3-(3-hexylphenyl)phenyl]-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 71006632
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
2-[9-(3-hexyl-5-methylphenyl)-9-methyl-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 123351004
2-bromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2,7-dibromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2-[9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular hydrogen
CID 161190973
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
CID 142315314
CID 142315314
dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162208664
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
CID 162474758
CID 88941720
CID 88941720
CID 163431585
CID 163431585

Frequently Asked Questions

What is the IUPAC name of CID 123510218?
The IUPAC name of CID 123510218 (CID 123510218) is not available.
What is the SMILES notation for CID 123510218?
The canonical SMILES for CID 123510218 is [B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2.
What is the InChIKey of CID 123510218?
The InChIKey is BSJYQWFWNUEQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52B2O2/c1-7-9-11-13-15-31-17-21-33(22-18-31)43(34-23-19-32(20-24-34)16-14-12-10-8-2)39-29-35(44)25-27-37(39)38-28-26-36(30-40(38)43)45-46-41(3,4)42(5,6)47-45/h17-30H,7-16H2,1-6H3.
What are the key properties of CID 123510218?
CID 123510218 has a molecular weight of 622.51 g/mol, XLogP of 9.39, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123510218 is sourced from PubChem (CID 123510218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).