CID 146184599

C50H30N2O — CID 146184599

IUPAC—
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2C2(c3ccccc3-c3c(-c4cnc5c(ccc6cccnc65)c4)cccc32)c2ccccc21
InChIInChI=1S/C50H30N2O/c1-2-16-36-35(14-1)46-34(33-29-32-27-26-31-13-12-28-51-47(31)48(32)52-30-33)15-11-23-43(46)49(36)37-17-3-5-19-39(37)50(40-20-6-4-18-38(40)49)41-21-7-9-24-44(41)53-45-25-10-8-22-42(45)50/h1-30H
InChIKeyDFNHIYUMCGABQV-UHFFFAOYSA-N
MW674.80 g/mol
LogP11.61
Rot. Bonds1

About CID 146184599

CID 146184599 (PubChem CID 146184599) has the molecular formula C50H30N2O and a molecular weight of 674.80 g/mol.

Molecular Properties

Compound NameCID 146184599
PubChem CID146184599
Molecular FormulaC50H30N2O
Molecular Weight674.80 g/mol
Exact Mass674.24
IUPAC Name—
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2C2(c3ccccc3-c3c(-c4cnc5c(ccc6cccnc65)c4)cccc32)c2ccccc21
InChIInChI=1S/C50H30N2O/c1-2-16-36-35(14-1)46-34(33-29-32-27-26-31-13-12-28-51-47(31)48(32)52-30-33)15-11-23-43(46)49(36)37-17-3-5-19-39(37)50(40-20-6-4-18-38(40)49)41-21-7-9-24-44(41)53-45-25-10-8-22-42(45)50/h1-30H
InChIKeyDFNHIYUMCGABQV-UHFFFAOYSA-N
XLogP11.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 146184599?
The IUPAC name of CID 146184599 (CID 146184599) is not available.
What is the SMILES notation for CID 146184599?
The canonical SMILES for CID 146184599 is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2C2(c3ccccc3-c3c(-c4cnc5c(ccc6cccnc65)c4)cccc32)c2ccccc21.
What is the InChIKey of CID 146184599?
The InChIKey is DFNHIYUMCGABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O/c1-2-16-36-35(14-1)46-34(33-29-32-27-26-31-13-12-28-51-47(31)48(32)52-30-33)15-11-23-43(46)49(36)37-17-3-5-19-39(37)50(40-20-6-4-18-38(40)49)41-21-7-9-24-44(41)53-45-25-10-8-22-42(45)50/h1-30H.
What are the key properties of CID 146184599?
CID 146184599 has a molecular weight of 674.80 g/mol, XLogP of 11.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146184599 is sourced from PubChem (CID 146184599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).