2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol

C37H35NO3S — CID 69392685

IUPAC2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol
SMILESCCc1c(O)ccc(S(=O)(=O)N2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3-c3ccccc3C2CC)c1CC
InChIInChI=1S/C37H35NO3S/c1-4-29-30(5-2)37(23-22-36(29)39)42(40,41)38-34(6-3)32-15-11-10-14-31(32)33-24-28(20-21-35(33)38)27-18-16-26(17-19-27)25-12-8-7-9-13-25/h7-24,34,39H,4-6H2,1-3H3
InChIKeyHSQOMXMVZIBXDD-UHFFFAOYSA-N
MW573.76 g/mol
LogP9.18
Rot. Bonds7

About 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol

2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol (PubChem CID 69392685) has the molecular formula C37H35NO3S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol.

Molecular Properties

Compound Name2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol
PubChem CID69392685
Molecular FormulaC37H35NO3S
Molecular Weight573.76 g/mol
Exact Mass573.23
IUPAC Name2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol
SMILESCCc1c(O)ccc(S(=O)(=O)N2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3-c3ccccc3C2CC)c1CC
InChIInChI=1S/C37H35NO3S/c1-4-29-30(5-2)37(23-22-36(29)39)42(40,41)38-34(6-3)32-15-11-10-14-31(32)33-24-28(20-21-35(33)38)27-18-16-26(17-19-27)25-12-8-7-9-13-25/h7-24,34,39H,4-6H2,1-3H3
InChIKeyHSQOMXMVZIBXDD-UHFFFAOYSA-N
XLogP9.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol?
The IUPAC name of 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol (CID 69392685) is 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol.
What is the SMILES notation for 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol?
The canonical SMILES for 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol is CCc1c(O)ccc(S(=O)(=O)N2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3-c3ccccc3C2CC)c1CC.
What is the InChIKey of 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol?
The InChIKey is HSQOMXMVZIBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO3S/c1-4-29-30(5-2)37(23-22-36(29)39)42(40,41)38-34(6-3)32-15-11-10-14-31(32)33-24-28(20-21-35(33)38)27-18-16-26(17-19-27)25-12-8-7-9-13-25/h7-24,34,39H,4-6H2,1-3H3.
What are the key properties of 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol?
2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol has a molecular weight of 573.76 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-[[6-ethyl-2-(4-phenylphenyl)-6H-phenanthridin-5-yl]sulfonyl]phenol is sourced from PubChem (CID 69392685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).