CID 58273078

C49H40N2 — CID 58273078

IUPAC—
SMILES[C](N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12
InChIInChI=1S/C49H40N2/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45/h1-28,46-49H,29-32H2/t46-,47-,48-,49-/m0/s1
InChIKeyFKEGPUQOPLSDDG-HVRJTYTESA-N
MW656.87 g/mol
LogP12.75
Rot. Bonds6

About CID 58273078

CID 58273078 (PubChem CID 58273078) has the molecular formula C49H40N2 and a molecular weight of 656.87 g/mol.

Molecular Properties

Compound NameCID 58273078
PubChem CID58273078
Molecular FormulaC49H40N2
Molecular Weight656.87 g/mol
Exact Mass656.32
IUPAC Name—
SMILES[C](N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12
InChIInChI=1S/C49H40N2/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45/h1-28,46-49H,29-32H2/t46-,47-,48-,49-/m0/s1
InChIKeyFKEGPUQOPLSDDG-HVRJTYTESA-N
XLogP12.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 58273078?
The IUPAC name of CID 58273078 (CID 58273078) is not available.
What is the SMILES notation for CID 58273078?
The canonical SMILES for CID 58273078 is [C](N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12)N1[C@H](c2cccc3ccccc23)CC[C@H]1c1cccc2ccccc12.
What is the InChIKey of CID 58273078?
The InChIKey is FKEGPUQOPLSDDG-HVRJTYTESA-N. The full InChI is InChI=1S/C49H40N2/c1-5-21-38-34(13-1)17-9-25-42(38)46-29-30-47(43-26-10-18-35-14-2-6-22-39(35)43)50(46)33-51-48(44-27-11-19-36-15-3-7-23-40(36)44)31-32-49(51)45-28-12-20-37-16-4-8-24-41(37)45/h1-28,46-49H,29-32H2/t46-,47-,48-,49-/m0/s1.
What are the key properties of CID 58273078?
CID 58273078 has a molecular weight of 656.87 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58273078 is sourced from PubChem (CID 58273078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).