CID 174114336

C69H62BN2S2 — CID 174114336

IUPAC—
SMILESCCCCCc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccc6ccccc6c4n4c3c2[B]c2cc(C(C)(C)C)ccc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C69H62BN2S2/c1-9-10-11-16-40-21-26-44(27-22-40)71-57-39-62-51(52-37-54-55(38-61(52)74-62)69(7,8)32-31-68(54,5)6)36-50(57)53-35-49(42-24-28-47-46-19-14-15-20-59(46)73-60(47)33-42)63-48-29-23-41-17-12-13-18-45(41)65(48)72-58-30-25-43(67(2,3)4)34-56(58)70-64(53)66(63)72/h12-15,17-30,33-39,71H,9-11,16,31-32H2,1-8H3
InChIKeyWTHNPGXXHNCJKE-UHFFFAOYSA-N
MW994.21 g/mol
LogP19.10
Rot. Bonds8

About CID 174114336

CID 174114336 (PubChem CID 174114336) has the molecular formula C69H62BN2S2 and a molecular weight of 994.21 g/mol.

Molecular Properties

Compound NameCID 174114336
PubChem CID174114336
Molecular FormulaC69H62BN2S2
Molecular Weight994.21 g/mol
Exact Mass993.44
IUPAC Name—
SMILESCCCCCc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccc6ccccc6c4n4c3c2[B]c2cc(C(C)(C)C)ccc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C69H62BN2S2/c1-9-10-11-16-40-21-26-44(27-22-40)71-57-39-62-51(52-37-54-55(38-61(52)74-62)69(7,8)32-31-68(54,5)6)36-50(57)53-35-49(42-24-28-47-46-19-14-15-20-59(46)73-60(47)33-42)63-48-29-23-41-17-12-13-18-45(41)65(48)72-58-30-25-43(67(2,3)4)34-56(58)70-64(53)66(63)72/h12-15,17-30,33-39,71H,9-11,16,31-32H2,1-8H3
InChIKeyWTHNPGXXHNCJKE-UHFFFAOYSA-N
XLogP19.10
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.21
LogP ≤ 519.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 174123049
CID 174123049
CID 174122878
CID 174122878
CID 174114295
CID 174114295
CID 174114111
CID 174114111
CID 174114150
CID 174114150
CID 174114204
CID 174114204
CID 174122733
CID 174122733
CID 174114058
CID 174114058
CID 174122063
CID 174122063
CID 174121897
CID 174121897
22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene
CID 174114338
CID 174121923
CID 174121923

Frequently Asked Questions

What is the IUPAC name of CID 174114336?
The IUPAC name of CID 174114336 (CID 174114336) is not available.
What is the SMILES notation for CID 174114336?
The canonical SMILES for CID 174114336 is CCCCCc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccc6ccccc6c4n4c3c2[B]c2cc(C(C)(C)C)ccc2-4)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174114336?
The InChIKey is WTHNPGXXHNCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62BN2S2/c1-9-10-11-16-40-21-26-44(27-22-40)71-57-39-62-51(52-37-54-55(38-61(52)74-62)69(7,8)32-31-68(54,5)6)36-50(57)53-35-49(42-24-28-47-46-19-14-15-20-59(46)73-60(47)33-42)63-48-29-23-41-17-12-13-18-45(41)65(48)72-58-30-25-43(67(2,3)4)34-56(58)70-64(53)66(63)72/h12-15,17-30,33-39,71H,9-11,16,31-32H2,1-8H3.
What are the key properties of CID 174114336?
CID 174114336 has a molecular weight of 994.21 g/mol, XLogP of 19.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114336 is sourced from PubChem (CID 174114336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).