CID 87353970

C46H48N4O2 — CID 87353970

IUPAC—
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)C1(CC1)C1(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)C21C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C46H48N4O2/c1-39(2,3)31-19-44(20-32(37(31)51)40(4,5)6)43(17-18-43)45(21-33(41(7,8)9)38(52)34(22-45)42(10,11)12)46(44)35(27(23-47)24-48)29-15-13-14-16-30(29)36(46)28(25-49)26-50/h13-16,19-22H,17-18H2,1-12H3
InChIKeyLVTZQGGBOWCBBK-UHFFFAOYSA-N
MW688.92 g/mol
LogP10.11
Rot. Bonds

About CID 87353970

CID 87353970 (PubChem CID 87353970) has the molecular formula C46H48N4O2 and a molecular weight of 688.92 g/mol.

Molecular Properties

Compound NameCID 87353970
PubChem CID87353970
Molecular FormulaC46H48N4O2
Molecular Weight688.92 g/mol
Exact Mass688.38
IUPAC Name—
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)C1(CC1)C1(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)C21C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C46H48N4O2/c1-39(2,3)31-19-44(20-32(37(31)51)40(4,5)6)43(17-18-43)45(21-33(41(7,8)9)38(52)34(22-45)42(10,11)12)46(44)35(27(23-47)24-48)29-15-13-14-16-30(29)36(46)28(25-49)26-50/h13-16,19-22H,17-18H2,1-12H3
InChIKeyLVTZQGGBOWCBBK-UHFFFAOYSA-N
XLogP10.11
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87353970?
The IUPAC name of CID 87353970 (CID 87353970) is not available.
What is the SMILES notation for CID 87353970?
The canonical SMILES for CID 87353970 is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)C1(CC1)C1(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)C21C(=C(C#N)C#N)c2ccccc2C1=C(C#N)C#N.
What is the InChIKey of CID 87353970?
The InChIKey is LVTZQGGBOWCBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O2/c1-39(2,3)31-19-44(20-32(37(31)51)40(4,5)6)43(17-18-43)45(21-33(41(7,8)9)38(52)34(22-45)42(10,11)12)46(44)35(27(23-47)24-48)29-15-13-14-16-30(29)36(46)28(25-49)26-50/h13-16,19-22H,17-18H2,1-12H3.
What are the key properties of CID 87353970?
CID 87353970 has a molecular weight of 688.92 g/mol, XLogP of 10.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87353970 is sourced from PubChem (CID 87353970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).