CID 174132991

C63H52BN2S — CID 174132991

IUPAC—
SMILESCc1ccc(-c2ccccc2)cc1N1c2cc3c(cc2[B]c2c1cc1sc4ccccc4c1c2-c1ccc(-c2ccccc2)cc1Nc1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C
InChIInChI=1S/C63H52BN2S/c1-40-25-26-46(43-21-13-8-14-22-43)36-54(40)66-55-38-51-50(62(2,3)33-34-63(51,4)5)37-52(55)64-61-56(66)39-58-59(49-23-15-16-24-57(49)67-58)60(61)48-32-29-45(42-19-11-7-12-20-42)35-53(48)65-47-30-27-44(28-31-47)41-17-9-6-10-18-41/h6-32,35-39,65H,33-34H2,1-5H3
InChIKeyLCMNVWUXEUVFAD-UHFFFAOYSA-N
MW880.00 g/mol
LogP16.56
Rot. Bonds7

About CID 174132991

CID 174132991 (PubChem CID 174132991) has the molecular formula C63H52BN2S and a molecular weight of 880.00 g/mol.

Molecular Properties

Compound NameCID 174132991
PubChem CID174132991
Molecular FormulaC63H52BN2S
Molecular Weight880.00 g/mol
Exact Mass879.39
IUPAC Name—
SMILESCc1ccc(-c2ccccc2)cc1N1c2cc3c(cc2[B]c2c1cc1sc4ccccc4c1c2-c1ccc(-c2ccccc2)cc1Nc1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C
InChIInChI=1S/C63H52BN2S/c1-40-25-26-46(43-21-13-8-14-22-43)36-54(40)66-55-38-51-50(62(2,3)33-34-63(51,4)5)37-52(55)64-61-56(66)39-58-59(49-23-15-16-24-57(49)67-58)60(61)48-32-29-45(42-19-11-7-12-20-42)35-53(48)65-47-30-27-44(28-31-47)41-17-9-6-10-18-41/h6-32,35-39,65H,33-34H2,1-5H3
InChIKeyLCMNVWUXEUVFAD-UHFFFAOYSA-N
XLogP16.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.00
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174015783
17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
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CID 174120893
CID 174120893
CID 174015478
CID 174015478
CID 174015734
CID 174015734
CID 174017613
CID 174017613
CID 174120383
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CID 174014741
CID 174014741
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CID 174133044

Frequently Asked Questions

What is the IUPAC name of CID 174132991?
The IUPAC name of CID 174132991 (CID 174132991) is not available.
What is the SMILES notation for CID 174132991?
The canonical SMILES for CID 174132991 is Cc1ccc(-c2ccccc2)cc1N1c2cc3c(cc2[B]c2c1cc1sc4ccccc4c1c2-c1ccc(-c2ccccc2)cc1Nc1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C.
What is the InChIKey of CID 174132991?
The InChIKey is LCMNVWUXEUVFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52BN2S/c1-40-25-26-46(43-21-13-8-14-22-43)36-54(40)66-55-38-51-50(62(2,3)33-34-63(51,4)5)37-52(55)64-61-56(66)39-58-59(49-23-15-16-24-57(49)67-58)60(61)48-32-29-45(42-19-11-7-12-20-42)35-53(48)65-47-30-27-44(28-31-47)41-17-9-6-10-18-41/h6-32,35-39,65H,33-34H2,1-5H3.
What are the key properties of CID 174132991?
CID 174132991 has a molecular weight of 880.00 g/mol, XLogP of 16.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174132991 is sourced from PubChem (CID 174132991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).