11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

About 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4610403) has the molecular formula C37H25Br2Cl2F3N6O6 and a molecular weight of 937.35 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name	11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID	4610403
Molecular Formula	C37H25Br2Cl2F3N6O6
Molecular Weight	937.35 g/mol
Exact Mass	933.95
IUPAC Name	11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILES	COc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O
InChI	InChI=1S/C37H25Br2Cl2F3N6O6/c1-56-26-14-22(28(38)29(39)30(26)51)27-21-11-12-47-34(54)48(20-5-3-2-4-6-20)35(55)50(47)25(21)15-23-32(52)49(33(53)36(23,27)17-7-9-19(40)10-8-17)46-31-24(41)13-18(16-45-31)37(42,43)44/h2-11,13-14,16,23,25,27,51H,12,15H2,1H3,(H,45,46)
InChIKey	UXFLQTLSEALRIT-UHFFFAOYSA-N
XLogP	7.38
TPSA	140.69 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.35
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4610403) is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O.

What is the InChIKey of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is UXFLQTLSEALRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25Br2Cl2F3N6O6/c1-56-26-14-22(28(38)29(39)30(26)51)27-21-11-12-47-34(54)48(20-5-3-2-4-6-20)35(55)50(47)25(21)15-23-32(52)49(33(53)36(23,27)17-7-9-19(40)10-8-17)46-31-24(41)13-18(16-45-31)37(42,43)44/h2-11,13-14,16,23,25,27,51H,12,15H2,1H3,(H,45,46).

What are the key properties of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 937.35 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).