CID 73351269

C45H38N2O2 — CID 73351269

IUPAC—
SMILESCN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C45H38N2O2/c1-46-27-33(26-32-18-8-14-29-12-2-4-19-34(29)32)42(48)44(28-46)41(36-21-9-15-30-13-3-5-20-35(30)36)39-24-6-7-25-47(39)45(44)38-23-11-17-31-16-10-22-37(40(31)38)43(45)49/h2-5,8-23,26,39,41H,6-7,24-25,27-28H2,1H3/b33-26+/t39-,41-,44-,45-/m0/s1
InChIKeyMLXQRLPYDUPYCL-UCFFMQAZSA-N
MW638.81 g/mol
LogP8.77
Rot. Bonds2

About CID 73351269

CID 73351269 (PubChem CID 73351269) has the molecular formula C45H38N2O2 and a molecular weight of 638.81 g/mol.

Molecular Properties

Compound NameCID 73351269
PubChem CID73351269
Molecular FormulaC45H38N2O2
Molecular Weight638.81 g/mol
Exact Mass638.29
IUPAC Name—
SMILESCN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C45H38N2O2/c1-46-27-33(26-32-18-8-14-29-12-2-4-19-34(29)32)42(48)44(28-46)41(36-21-9-15-30-13-3-5-20-35(30)36)39-24-6-7-25-47(39)45(44)38-23-11-17-31-16-10-22-37(40(31)38)43(45)49/h2-5,8-23,26,39,41H,6-7,24-25,27-28H2,1H3/b33-26+/t39-,41-,44-,45-/m0/s1
InChIKeyMLXQRLPYDUPYCL-UCFFMQAZSA-N
XLogP8.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 73351269?
The IUPAC name of CID 73351269 (CID 73351269) is not available.
What is the SMILES notation for CID 73351269?
The canonical SMILES for CID 73351269 is CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73351269?
The InChIKey is MLXQRLPYDUPYCL-UCFFMQAZSA-N. The full InChI is InChI=1S/C45H38N2O2/c1-46-27-33(26-32-18-8-14-29-12-2-4-19-34(29)32)42(48)44(28-46)41(36-21-9-15-30-13-3-5-20-35(30)36)39-24-6-7-25-47(39)45(44)38-23-11-17-31-16-10-22-37(40(31)38)43(45)49/h2-5,8-23,26,39,41H,6-7,24-25,27-28H2,1H3/b33-26+/t39-,41-,44-,45-/m0/s1.
What are the key properties of CID 73351269?
CID 73351269 has a molecular weight of 638.81 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73351269 is sourced from PubChem (CID 73351269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).