21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C40H32F3N7O2S — CID 162622908

IUPAC21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21,24H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyHZDCSJJMWFCMJI-ZCWAEKNJSA-N
MW731.80 g/mol
LogP8.51
Rot. Bonds3

About 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162622908) has the molecular formula C40H32F3N7O2S and a molecular weight of 731.80 g/mol. Its IUPAC name is 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162622908
Molecular FormulaC40H32F3N7O2S
Molecular Weight731.80 g/mol
Exact Mass731.23
IUPAC Name21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21,24H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyHZDCSJJMWFCMJI-ZCWAEKNJSA-N
XLogP8.51
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 162622908) is 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3.Cn1cnc(S(=O)(=O)N2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3C2)c1.
What is the InChIKey of 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HZDCSJJMWFCMJI-ZCWAEKNJSA-N. The full InChI is InChI=1S/C20H18F3N3O2S.C20H14N4/c1-25-12-19(24-13-25)29(27,28)26-9-8-15-2-3-16(10-17(15)11-26)14-4-6-18(7-5-14)20(21,22)23;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h2-7,10,12-13H,8-9,11H2,1H3;1-12,21,24H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-.
What are the key properties of 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 731.80 g/mol, XLogP of 8.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162622908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).