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

C51H48N4O7S — CID 58382468

IUPAC9H-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
SMILESCOc1ccc(COC(C)(C)c2ccc(-c3nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C51H48N4O7S/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/h5-8,10-13,15-28,30,44H,9,14,29,31-33H2,1-4H3
InChIKeyOZMDGBCYOOKHRB-UHFFFAOYSA-N
MW861.03 g/mol
LogP10.01
Rot. Bonds16

About 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-[(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 58382468) has the molecular formula C51H48N4O7S and a molecular weight of 861.03 g/mol. Its IUPAC name is 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 Name9H-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 CID58382468
Molecular FormulaC51H48N4O7S
Molecular Weight861.03 g/mol
Exact Mass860.32
IUPAC Name9H-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
SMILESCOc1ccc(COC(C)(C)c2ccc(-c3nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C51H48N4O7S/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/h5-8,10-13,15-28,30,44H,9,14,29,31-33H2,1-4H3
InChIKeyOZMDGBCYOOKHRB-UHFFFAOYSA-N
XLogP10.01
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.03
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[(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 58382468) is 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-[(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-[(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.
What is the InChIKey of 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 OZMDGBCYOOKHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O7S/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/h5-8,10-13,15-28,30,44H,9,14,29,31-33H2,1-4H3.
What are the key properties of 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-[(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 861.03 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).