CID 167384733

C63H94BN2S — CID 167384733

IUPAC—
SMILESC=C/C(=C\C=C\[B]c1c(N(C(/C=C\CC(C)C)=C/CC(C)(C)C)c2cccc(NC(=C/C)/C=C(\CC(C)C)C(C)(C)CC)c2)sc2cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC(C)C
InChIInChI=1S/C63H94BN2S/c1-21-47(61(15,16)35-32-45(6)7)28-26-38-64-57-53-42-54-55(63(19,20)37-36-62(54,17)18)43-56(53)67-58(57)66(51(30-24-27-44(4)5)33-34-59(10,11)12)52-31-25-29-50(41-52)65-49(22-2)40-48(39-46(8)9)60(13,14)23-3/h21-22,24-26,28-31,33,38,40-46,65H,1,23,27,32,34-37,39H2,2-20H3/b30-24-,38-26+,47-28+,48-40+,49-22+,51-33+
InChIKeyZBJNSZMDOHYRGS-IHEYUASUSA-N
MW922.34 g/mol
LogP19.45
Rot. Bonds22

About CID 167384733

CID 167384733 (PubChem CID 167384733) has the molecular formula C63H94BN2S and a molecular weight of 922.34 g/mol.

Molecular Properties

Compound NameCID 167384733
PubChem CID167384733
Molecular FormulaC63H94BN2S
Molecular Weight922.34 g/mol
Exact Mass921.72
IUPAC Name—
SMILESC=C/C(=C\C=C\[B]c1c(N(C(/C=C\CC(C)C)=C/CC(C)(C)C)c2cccc(NC(=C/C)/C=C(\CC(C)C)C(C)(C)CC)c2)sc2cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC(C)C
InChIInChI=1S/C63H94BN2S/c1-21-47(61(15,16)35-32-45(6)7)28-26-38-64-57-53-42-54-55(63(19,20)37-36-62(54,17)18)43-56(53)67-58(57)66(51(30-24-27-44(4)5)33-34-59(10,11)12)52-31-25-29-50(41-52)65-49(22-2)40-48(39-46(8)9)60(13,14)23-3/h21-22,24-26,28-31,33,38,40-46,65H,1,23,27,32,34-37,39H2,2-20H3/b30-24-,38-26+,47-28+,48-40+,49-22+,51-33+
InChIKeyZBJNSZMDOHYRGS-IHEYUASUSA-N
XLogP19.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.34
LogP ≤ 519.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167384733?
The IUPAC name of CID 167384733 (CID 167384733) is not available.
What is the SMILES notation for CID 167384733?
The canonical SMILES for CID 167384733 is C=C/C(=C\C=C\[B]c1c(N(C(/C=C\CC(C)C)=C/CC(C)(C)C)c2cccc(NC(=C/C)/C=C(\CC(C)C)C(C)(C)CC)c2)sc2cc3c(cc12)C(C)(C)CCC3(C)C)C(C)(C)CCC(C)C.
What is the InChIKey of CID 167384733?
The InChIKey is ZBJNSZMDOHYRGS-IHEYUASUSA-N. The full InChI is InChI=1S/C63H94BN2S/c1-21-47(61(15,16)35-32-45(6)7)28-26-38-64-57-53-42-54-55(63(19,20)37-36-62(54,17)18)43-56(53)67-58(57)66(51(30-24-27-44(4)5)33-34-59(10,11)12)52-31-25-29-50(41-52)65-49(22-2)40-48(39-46(8)9)60(13,14)23-3/h21-22,24-26,28-31,33,38,40-46,65H,1,23,27,32,34-37,39H2,2-20H3/b30-24-,38-26+,47-28+,48-40+,49-22+,51-33+.
What are the key properties of CID 167384733?
CID 167384733 has a molecular weight of 922.34 g/mol, XLogP of 19.45, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167384733 is sourced from PubChem (CID 167384733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).