CID 177024832

C52H58B2 — CID 177024832

IUPAC—
SMILESC=CC(=C\C=C/C)/C(C)=C(C(/[B][B]C(/C(=C(C)/C(C=C)=C/C=C\C)c1ccccc1)=C(C)\C(C=C)=C\C=C/C)=C(C)/C(C=C)=C/C=C\C)\c1ccccc1
InChIInChI=1S/C52H58B2/c1-13-21-31-43(17-5)39(9)49(47-35-27-25-28-36-47)51(41(11)45(19-7)33-23-15-3)53-54-52(42(12)46(20-8)34-24-16-4)50(48-37-29-26-30-38-48)40(10)44(18-6)32-22-14-2/h13-38H,5-8H2,1-4,9-12H3/b21-13-,22-14-,23-15-,24-16-,43-31+,44-32+,45-33+,46-34+,49-39+,50-40+,51-41-,52-42-
InChIKeyNANBTKGRFNMEOK-WSTKAFAPSA-N
MW704.66 g/mol
LogP14.56
Rot. Bonds19

About CID 177024832

CID 177024832 (PubChem CID 177024832) has the molecular formula C52H58B2 and a molecular weight of 704.66 g/mol.

Molecular Properties

Compound NameCID 177024832
PubChem CID177024832
Molecular FormulaC52H58B2
Molecular Weight704.66 g/mol
Exact Mass704.47
IUPAC Name—
SMILESC=CC(=C\C=C/C)/C(C)=C(C(/[B][B]C(/C(=C(C)/C(C=C)=C/C=C\C)c1ccccc1)=C(C)\C(C=C)=C\C=C/C)=C(C)/C(C=C)=C/C=C\C)\c1ccccc1
InChIInChI=1S/C52H58B2/c1-13-21-31-43(17-5)39(9)49(47-35-27-25-28-36-47)51(41(11)45(19-7)33-23-15-3)53-54-52(42(12)46(20-8)34-24-16-4)50(48-37-29-26-30-38-48)40(10)44(18-6)32-22-14-2/h13-38H,5-8H2,1-4,9-12H3/b21-13-,22-14-,23-15-,24-16-,43-31+,44-32+,45-33+,46-34+,49-39+,50-40+,51-41-,52-42-
InChIKeyNANBTKGRFNMEOK-WSTKAFAPSA-N
XLogP14.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(6E,8Z)-6-ethenyl-4-propyldeca-4,6,8-trien-5-yl]benzene
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(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
CID 145408406
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
CID 142275586
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 138565048
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142515878
[(1Z,3E,5Z)-3-methyl-1,2-diphenylhepta-1,3,5-trienyl]-diphenylborane
CID 173478367
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
[(3E)-3-ethenyl-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-phenylhexa-1,3,5-trienyl]benzene
CID 142373254
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594

Frequently Asked Questions

What is the IUPAC name of CID 177024832?
The IUPAC name of CID 177024832 (CID 177024832) is not available.
What is the SMILES notation for CID 177024832?
The canonical SMILES for CID 177024832 is C=CC(=C\C=C/C)/C(C)=C(C(/[B][B]C(/C(=C(C)/C(C=C)=C/C=C\C)c1ccccc1)=C(C)\C(C=C)=C\C=C/C)=C(C)/C(C=C)=C/C=C\C)\c1ccccc1.
What is the InChIKey of CID 177024832?
The InChIKey is NANBTKGRFNMEOK-WSTKAFAPSA-N. The full InChI is InChI=1S/C52H58B2/c1-13-21-31-43(17-5)39(9)49(47-35-27-25-28-36-47)51(41(11)45(19-7)33-23-15-3)53-54-52(42(12)46(20-8)34-24-16-4)50(48-37-29-26-30-38-48)40(10)44(18-6)32-22-14-2/h13-38H,5-8H2,1-4,9-12H3/b21-13-,22-14-,23-15-,24-16-,43-31+,44-32+,45-33+,46-34+,49-39+,50-40+,51-41-,52-42-.
What are the key properties of CID 177024832?
CID 177024832 has a molecular weight of 704.66 g/mol, XLogP of 14.56, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177024832 is sourced from PubChem (CID 177024832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).