CID 171749711

C48H54BN2 — CID 171749711

IUPAC—
SMILESCc1cc2c(c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c1C)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C48H54BN2/c1-26-19-40-42(49-37-25-31(48(12,13)14)23-35-33-21-29(46(6,7)8)16-18-39(33)51(40)44(35)37)41(27(26)2)36-24-30(47(9,10)11)22-34-32-20-28(45(3,4)5)15-17-38(32)50-43(34)36/h15-25,50H,1-14H3
InChIKeyJURJKEONNOTARM-UHFFFAOYSA-N
MW669.79 g/mol
LogP11.86
Rot. Bonds1

About CID 171749711

CID 171749711 (PubChem CID 171749711) has the molecular formula C48H54BN2 and a molecular weight of 669.79 g/mol.

Molecular Properties

Compound NameCID 171749711
PubChem CID171749711
Molecular FormulaC48H54BN2
Molecular Weight669.79 g/mol
Exact Mass669.44
IUPAC Name—
SMILESCc1cc2c(c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c1C)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C48H54BN2/c1-26-19-40-42(49-37-25-31(48(12,13)14)23-35-33-21-29(46(6,7)8)16-18-39(33)51(40)44(35)37)41(27(26)2)36-24-30(47(9,10)11)22-34-32-20-28(45(3,4)5)15-17-38(32)50-43(34)36/h15-25,50H,1-14H3
InChIKeyJURJKEONNOTARM-UHFFFAOYSA-N
XLogP11.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 171749657
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3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
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2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
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3,6-dichloro-1-(3,6-dichlorocarbazol-9-yl)-9H-carbazole
CID 122387908
3,6-ditert-butyl-1-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9H-carbazole
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CID 174017872
CID 174017872
CID 174133334
CID 174133334
3-tert-butyl-5-(4-phenylphenyl)-10H-indolo[3,2-b]indole
CID 144609045

Frequently Asked Questions

What is the IUPAC name of CID 171749711?
The IUPAC name of CID 171749711 (CID 171749711) is not available.
What is the SMILES notation for CID 171749711?
The canonical SMILES for CID 171749711 is Cc1cc2c(c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c1C)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of CID 171749711?
The InChIKey is JURJKEONNOTARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54BN2/c1-26-19-40-42(49-37-25-31(48(12,13)14)23-35-33-21-29(46(6,7)8)16-18-39(33)51(40)44(35)37)41(27(26)2)36-24-30(47(9,10)11)22-34-32-20-28(45(3,4)5)15-17-38(32)50-43(34)36/h15-25,50H,1-14H3.
What are the key properties of CID 171749711?
CID 171749711 has a molecular weight of 669.79 g/mol, XLogP of 11.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171749711 is sourced from PubChem (CID 171749711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).