9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate

C94H88N8O13S2 — CID 123360842

About 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate

9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate (PubChem CID 123360842) has the molecular formula C94H88N8O13S2 and a molecular weight of 1601.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate
• PubChem CID: 123360842
• Molecular Formula: C94H88N8O13S2
• Molecular Weight: 1601.91 g/mol
• Exact Mass: 1600.59
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate
• SMILES: COc1ccc(COC(C)(C)c2ccc(-c3nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
• InChI: InChI=1S/C51H48N4O7S.C43H40N4O6S/c1-34-15-25-39(26-16-34)63(57,58)54-28-27-45-50(54)52-30-46-49(36-19-21-37(22-20-36)51(2,3)62-31-35-17-23-38(59-4)24-18-35)53-47(55(45)46)33-60-29-9-14-48(56)61-32-44-42-12-7-5-10-40(42)41-11-6-8-13-43(41)44;1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36/h5-8,10-13,15-28,30,44H,9,14,29,31-33H2,1-4H3;4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3
• InChIKey: HTYIGCGJWKDOCO-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 248.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.91
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate (CID 123360842) is 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate is COc1ccc(COC(C)(C)c2ccc(-c3nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate?

The InChIKey is HTYIGCGJWKDOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O7S.C43H40N4O6S/c1-34-15-25-39(26-16-34)63(57,58)54-28-27-45-50(54)52-30-46-49(36-19-21-37(22-20-36)51(2,3)62-31-35-17-23-38(59-4)24-18-35)53-47(55(45)46)33-60-29-9-14-48(56)61-32-44-42-12-7-5-10-40(42)41-11-6-8-13-43(41)44;1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36/h5-8,10-13,15-28,30,44H,9,14,29,31-33H2,1-4H3;4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3.

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate?

9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate has a molecular weight of 1601.91 g/mol, XLogP of 17.79, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[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]methoxy]butanoate;9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-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]methoxy]butanoate is sourced from PubChem (CID 123360842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).