2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione

C70H59N9O9S2 — CID 158182469

About 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione

2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 158182469) has the molecular formula C70H59N9O9S2 and a molecular weight of 1234.43 g/mol. Its IUPAC name is 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 158182469
• Molecular Formula: C70H59N9O9S2
• Molecular Weight: 1234.43 g/mol
• Exact Mass: 1233.39
• IUPAC Name: 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CO)n23)cc1
• InChI: InChI=1S/C39H31N5O5S.C31H28N4O4S/c1-24-12-18-28(19-13-24)50(48,49)43-21-20-32-36(43)40-22-33-34(25-14-16-27(17-15-25)39(2,3)47)41-35(44(32)33)29-9-5-4-8-26(29)23-42-37(45)30-10-6-7-11-31(30)38(42)46;1-20-8-14-24(15-9-20)40(38,39)34-17-16-26-30(34)32-18-27-28(21-10-12-23(13-11-21)31(2,3)37)33-29(35(26)27)25-7-5-4-6-22(25)19-36/h4-22,47H,23H2,1-3H3;4-18,36-37H,19H2,1-3H3
• InChIKey: FYTLEHJVBJTVLZ-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.43
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione (CID 158182469) is 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CO)n23)cc1.

What is the InChIKey of 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is FYTLEHJVBJTVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O5S.C31H28N4O4S/c1-24-12-18-28(19-13-24)50(48,49)43-21-20-32-36(43)40-22-33-34(25-14-16-27(17-15-25)39(2,3)47)41-35(44(32)33)29-9-5-4-8-26(29)23-42-37(45)30-10-6-7-11-31(30)38(42)46;1-20-8-14-24(15-9-20)40(38,39)34-17-16-26-30(34)32-18-27-28(21-10-12-23(13-11-21)31(2,3)37)33-29(35(26)27)25-7-5-4-6-22(25)19-36/h4-22,47H,23H2,1-3H3;4-18,36-37H,19H2,1-3H3.

What are the key properties of 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?

2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 1234.43 g/mol, XLogP of 11.87, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[2-(hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 158182469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).