CID 135009795

C49H21NO — CID 135009795

IUPAC—
SMILESO=C1C=C2CC3C4=c5c6ccc7c8ccc9c%10ccc%11c%12ccc%13c%14c%15c(c5c5c6c7c6c8c9c7c%10c%11c(c%12%14)c8c%15c5c6c78)C%13C4CN3CC2C1
InChIInChI=1S/C49H21NO/c51-16-9-14-11-26-28-25(13-50(26)12-15(14)10-16)27-23-7-5-21-19-3-1-17-18-2-4-20-22-6-8-24-35(28)42-38(27)43-36(23)33(21)40-31(19)29(17)39-30(18)32(20)41-34(22)37(24)44(42)49-47(41)45(39)46(40)48(43)49/h1-9,15,25-27H,10-13H2
InChIKeyOGTDBENEMVBIBP-UHFFFAOYSA-N
MW639.71 g/mol
LogP10.60
Rot. Bonds

About CID 135009795

CID 135009795 (PubChem CID 135009795) has the molecular formula C49H21NO and a molecular weight of 639.71 g/mol.

Molecular Properties

Compound NameCID 135009795
PubChem CID135009795
Molecular FormulaC49H21NO
Molecular Weight639.71 g/mol
Exact Mass639.16
IUPAC Name—
SMILESO=C1C=C2CC3C4=c5c6ccc7c8ccc9c%10ccc%11c%12ccc%13c%14c%15c(c5c5c6c7c6c8c9c7c%10c%11c(c%12%14)c8c%15c5c6c78)C%13C4CN3CC2C1
InChIInChI=1S/C49H21NO/c51-16-9-14-11-26-28-25(13-50(26)12-15(14)10-16)27-23-7-5-21-19-3-1-17-18-2-4-20-22-6-8-24-35(28)42-38(27)43-36(23)33(21)40-31(19)29(17)39-30(18)32(20)41-34(22)37(24)44(42)49-47(41)45(39)46(40)48(43)49/h1-9,15,25-27H,10-13H2
InChIKeyOGTDBENEMVBIBP-UHFFFAOYSA-N
XLogP10.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 135009795?
The IUPAC name of CID 135009795 (CID 135009795) is not available.
What is the SMILES notation for CID 135009795?
The canonical SMILES for CID 135009795 is O=C1C=C2CC3C4=c5c6ccc7c8ccc9c%10ccc%11c%12ccc%13c%14c%15c(c5c5c6c7c6c8c9c7c%10c%11c(c%12%14)c8c%15c5c6c78)C%13C4CN3CC2C1.
What is the InChIKey of CID 135009795?
The InChIKey is OGTDBENEMVBIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H21NO/c51-16-9-14-11-26-28-25(13-50(26)12-15(14)10-16)27-23-7-5-21-19-3-1-17-18-2-4-20-22-6-8-24-35(28)42-38(27)43-36(23)33(21)40-31(19)29(17)39-30(18)32(20)41-34(22)37(24)44(42)49-47(41)45(39)46(40)48(43)49/h1-9,15,25-27H,10-13H2.
What are the key properties of CID 135009795?
CID 135009795 has a molecular weight of 639.71 g/mol, XLogP of 10.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135009795 is sourced from PubChem (CID 135009795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).