CID 174114058

C63H54BN2S — CID 174114058

IUPAC—
SMILESCCCCCc1ccc(Nc2cc3c(cc2-c2cc(C(c4ccccc4)c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C63H54BN2S/c1-3-5-9-19-41-29-33-46(34-30-41)65-54-39-51-58(67-57-36-32-43-21-15-16-26-47(43)60(51)57)40-49(54)50-38-52(59(44-22-11-7-12-23-44)45-24-13-8-14-25-45)61-48-27-17-18-28-55(48)66-56-35-31-42(20-10-6-4-2)37-53(56)64-62(50)63(61)66/h7-8,11-18,21-40,59,65H,3-6,9-10,19-20H2,1-2H3
InChIKeyHFYFSOQBDZMPIT-UHFFFAOYSA-N
MW882.02 g/mol
LogP16.33
Rot. Bonds14

About CID 174114058

CID 174114058 (PubChem CID 174114058) has the molecular formula C63H54BN2S and a molecular weight of 882.02 g/mol.

Molecular Properties

Compound NameCID 174114058
PubChem CID174114058
Molecular FormulaC63H54BN2S
Molecular Weight882.02 g/mol
Exact Mass881.41
IUPAC Name—
SMILESCCCCCc1ccc(Nc2cc3c(cc2-c2cc(C(c4ccccc4)c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C63H54BN2S/c1-3-5-9-19-41-29-33-46(34-30-41)65-54-39-51-58(67-57-36-32-43-21-15-16-26-47(43)60(51)57)40-49(54)50-38-52(59(44-22-11-7-12-23-44)45-24-13-8-14-25-45)61-48-27-17-18-28-55(48)66-56-35-31-42(20-10-6-4-2)37-53(56)64-62(50)63(61)66/h7-8,11-18,21-40,59,65H,3-6,9-10,19-20H2,1-2H3
InChIKeyHFYFSOQBDZMPIT-UHFFFAOYSA-N
XLogP16.33
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.02
LogP ≤ 516.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 174114111
CID 174114111
CID 174114336
CID 174114336
CID 174017614
CID 174017614
CID 174114612
CID 174114612
36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene
CID 174114105
CID 174115255
CID 174115255
9-dibenzothiophen-1-yl-3,6-dipentylcarbazole
CID 90310016
CID 174114373
CID 174114373
CID 174017686
CID 174017686
CID 174114295
CID 174114295
10-tetradecyl-7H-benzo[c]carbazole
CID 4557971
CID 174114461
CID 174114461

Frequently Asked Questions

What is the IUPAC name of CID 174114058?
The IUPAC name of CID 174114058 (CID 174114058) is not available.
What is the SMILES notation for CID 174114058?
The canonical SMILES for CID 174114058 is CCCCCc1ccc(Nc2cc3c(cc2-c2cc(C(c4ccccc4)c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)sc2ccc4ccccc4c23)cc1.
What is the InChIKey of CID 174114058?
The InChIKey is HFYFSOQBDZMPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN2S/c1-3-5-9-19-41-29-33-46(34-30-41)65-54-39-51-58(67-57-36-32-43-21-15-16-26-47(43)60(51)57)40-49(54)50-38-52(59(44-22-11-7-12-23-44)45-24-13-8-14-25-45)61-48-27-17-18-28-55(48)66-56-35-31-42(20-10-6-4-2)37-53(56)64-62(50)63(61)66/h7-8,11-18,21-40,59,65H,3-6,9-10,19-20H2,1-2H3.
What are the key properties of CID 174114058?
CID 174114058 has a molecular weight of 882.02 g/mol, XLogP of 16.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114058 is sourced from PubChem (CID 174114058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).