CID 135007698

C56H27NO4 — CID 135007698

IUPAC—
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C(C)=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C56H27NO4/c1-17-16-28-39-37-25-14-12-23-21-10-8-19-20-9-11-22-24-13-15-26-36-34(24)42-32(22)30(20)40-29(19)31(21)41-33(23)35(25)44-46(37)47(45(36)52-50(42)48(40)49(41)51(44)52)38(26)43(39)53(55(58)60-2)54(56(59)61-3)57(28)27-7-5-4-6-18(17)27/h4-16,28,33,35,39,43H,1-3H3
InChIKeyWWIMCTYTIPDORV-UHFFFAOYSA-N
MW777.84 g/mol
LogP11.30
Rot. Bonds2

About CID 135007698

CID 135007698 (PubChem CID 135007698) has the molecular formula C56H27NO4 and a molecular weight of 777.84 g/mol.

Molecular Properties

Compound NameCID 135007698
PubChem CID135007698
Molecular FormulaC56H27NO4
Molecular Weight777.84 g/mol
Exact Mass777.19
IUPAC Name—
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C(C)=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C56H27NO4/c1-17-16-28-39-37-25-14-12-23-21-10-8-19-20-9-11-22-24-13-15-26-36-34(24)42-32(22)30(20)40-29(19)31(21)41-33(23)35(25)44-46(37)47(45(36)52-50(42)48(40)49(41)51(44)52)38(26)43(39)53(55(58)60-2)54(56(59)61-3)57(28)27-7-5-4-6-18(17)27/h4-16,28,33,35,39,43H,1-3H3
InChIKeyWWIMCTYTIPDORV-UHFFFAOYSA-N
XLogP11.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135007698?
The IUPAC name of CID 135007698 (CID 135007698) is not available.
What is the SMILES notation for CID 135007698?
The canonical SMILES for CID 135007698 is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C(C)=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12.
What is the InChIKey of CID 135007698?
The InChIKey is WWIMCTYTIPDORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H27NO4/c1-17-16-28-39-37-25-14-12-23-21-10-8-19-20-9-11-22-24-13-15-26-36-34(24)42-32(22)30(20)40-29(19)31(21)41-33(23)35(25)44-46(37)47(45(36)52-50(42)48(40)49(41)51(44)52)38(26)43(39)53(55(58)60-2)54(56(59)61-3)57(28)27-7-5-4-6-18(17)27/h4-16,28,33,35,39,43H,1-3H3.
What are the key properties of CID 135007698?
CID 135007698 has a molecular weight of 777.84 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135007698 is sourced from PubChem (CID 135007698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).