CID 135215580

C56H34N2O — CID 135215580

IUPAC—
SMILESC1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3ccc4ccc5cccnc5c4n3)c2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C56H34N2O/c1-4-18-39-35(14-1)36-15-2-5-19-40(36)55(39)41-20-6-8-22-43(41)56(44-23-9-7-21-42(44)55)45-24-11-17-37(47-30-28-34-27-26-33-13-12-32-57-53(33)54(34)58-47)50(45)52-46(56)29-31-49-51(52)38-16-3-10-25-48(38)59-49/h1-8,10-22,24-32H,9,23H2
InChIKeySOUFCKHXBQEJRK-UHFFFAOYSA-N
MW750.90 g/mol
LogP13.64
Rot. Bonds1

About CID 135215580

CID 135215580 (PubChem CID 135215580) has the molecular formula C56H34N2O and a molecular weight of 750.90 g/mol.

Molecular Properties

Compound NameCID 135215580
PubChem CID135215580
Molecular FormulaC56H34N2O
Molecular Weight750.90 g/mol
Exact Mass750.27
IUPAC Name—
SMILESC1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3ccc4ccc5cccnc5c4n3)c2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C56H34N2O/c1-4-18-39-35(14-1)36-15-2-5-19-40(36)55(39)41-20-6-8-22-43(41)56(44-23-9-7-21-42(44)55)45-24-11-17-37(47-30-28-34-27-26-33-13-12-32-57-53(33)54(34)58-47)50(45)52-46(56)29-31-49-51(52)38-16-3-10-25-48(38)59-49/h1-8,10-22,24-32H,9,23H2
InChIKeySOUFCKHXBQEJRK-UHFFFAOYSA-N
XLogP13.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 513.64
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 135215580?
The IUPAC name of CID 135215580 (CID 135215580) is not available.
What is the SMILES notation for CID 135215580?
The canonical SMILES for CID 135215580 is C1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3ccc4ccc5cccnc5c4n3)c2-c2c1ccc1oc3ccccc3c21.
What is the InChIKey of CID 135215580?
The InChIKey is SOUFCKHXBQEJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O/c1-4-18-39-35(14-1)36-15-2-5-19-40(36)55(39)41-20-6-8-22-43(41)56(44-23-9-7-21-42(44)55)45-24-11-17-37(47-30-28-34-27-26-33-13-12-32-57-53(33)54(34)58-47)50(45)52-46(56)29-31-49-51(52)38-16-3-10-25-48(38)59-49/h1-8,10-22,24-32H,9,23H2.
What are the key properties of CID 135215580?
CID 135215580 has a molecular weight of 750.90 g/mol, XLogP of 13.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135215580 is sourced from PubChem (CID 135215580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).