[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) — IUPAC name, SMILES, InChIKey & properties

Name: [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)

[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) (PubChem CID 163905101) has the molecular formula C155H139F6N15O15S5 and a molecular weight of 2726.23 g/mol. Its IUPAC name is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone).

Molecular Properties

Compound Name	[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)
PubChem CID	163905101
Molecular Formula	C155H139F6N15O15S5
Molecular Weight	2726.23 g/mol
Exact Mass	2723.91
IUPAC Name	[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)
SMILES	Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccc(C)c(F)c2)C3)c1
InChI	InChI=1S/C31H27F2N3O3S.4C31H28FN3O3S/c1-19-11-12-34-27(13-19)30(37)31-16-25(40(38,39)24-9-3-20(2)26(33)15-24)10-4-21(31)14-29-28(17-31)35-18-36(29)23-7-5-22(32)6-8-23;41-20-4-3-5-25(14-20)39(37,38)26-11-6-22-16-29-28(34-19-35(29)24-9-7-23(32)8-10-24)18-31(22,17-26)30(36)27-15-21(2)12-13-33-27/h3,5-9,11-15,18,25H,4,10,16-17H2,1-2H3;43-5,7-10,12-16,19,26H,6,11,17-18H2,1-2H3/t25-,31+;4*26-,31+/m00000/s1
InChIKey	QNFXMAAOBPBPQL-NCYRSNPJSA-N
XLogP	29.43
TPSA	409.60 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	25
Heavy Atoms	196
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2726.23
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Analyze [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)?

The IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) (CID 163905101) is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone).

What is the SMILES notation for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)?

The canonical SMILES for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) is Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1cccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccc(C)c(F)c2)C3)c1.

What is the InChIKey of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)?

The InChIKey is QNFXMAAOBPBPQL-NCYRSNPJSA-N. The full InChI is InChI=1S/C31H27F2N3O3S.4C31H28FN3O3S/c1-19-11-12-34-27(13-19)30(37)31-16-25(40(38,39)24-9-3-20(2)26(33)15-24)10-4-21(31)14-29-28(17-31)35-18-36(29)23-7-5-22(32)6-8-23;4*1-20-4-3-5-25(14-20)39(37,38)26-11-6-22-16-29-28(34-19-35(29)24-9-7-23(32)8-10-24)18-31(22,17-26)30(36)27-15-21(2)12-13-33-27/h3,5-9,11-15,18,25H,4,10,16-17H2,1-2H3;4*3-5,7-10,12-16,19,26H,6,11,17-18H2,1-2H3/t25-,31+;4*26-,31+/m00000/s1.

What are the key properties of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)?

Where does this data come from?

All data for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone) is sourced from PubChem (CID 163905101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).