6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C54H56N6O2S — CID 177266490

About 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 177266490) has the molecular formula C54H56N6O2S and a molecular weight of 853.15 g/mol. Its IUPAC name is 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 177266490
• Molecular Formula: C54H56N6O2S
• Molecular Weight: 853.15 g/mol
• Exact Mass: 852.42
• IUPAC Name: 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(C3CN(CC4CC(CN5CC(c6ccc(C7=C(c8ccccc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C54H56N6O2S/c1-32-34(3)63-53-49(32)51(55-33(2)52-57-56-35(4)60(52)53)42-19-15-39(16-20-42)46-30-59(31-46)27-37-23-36(24-37)26-58-28-45(29-58)38-13-17-41(18-14-38)50-47(40-9-6-5-7-10-40)12-8-11-43-25-44(54(61)62)21-22-48(43)50/h5-7,9-10,13-22,25,33,36-37,45-46H,8,11-12,23-24,26-31H2,1-4H3,(H,61,62)/t33-,36?,37?/m0/s1
• InChIKey: XWZAKYUSWOYTAN-XILYGWGBSA-N
• XLogP: 10.68
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.15
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 177266490) is 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1sc2c(c1C)C(c1ccc(C3CN(CC4CC(CN5CC(c6ccc(C7=C(c8ccccc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is XWZAKYUSWOYTAN-XILYGWGBSA-N. The full InChI is InChI=1S/C54H56N6O2S/c1-32-34(3)63-53-49(32)51(55-33(2)52-57-56-35(4)60(52)53)42-19-15-39(16-20-42)46-30-59(31-46)27-37-23-36(24-37)26-58-28-45(29-58)38-13-17-41(18-14-38)50-47(40-9-6-5-7-10-40)12-8-11-43-25-44(54(61)62)21-22-48(43)50/h5-7,9-10,13-22,25,33,36-37,45-46H,8,11-12,23-24,26-31H2,1-4H3,(H,61,62)/t33-,36?,37?/m0/s1.

What are the key properties of 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 853.15 g/mol, XLogP of 10.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 177266490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).