5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid

C52H29N6O12P — CID 162514522

About 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid

5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid (PubChem CID 162514522) has the molecular formula C52H29N6O12P and a molecular weight of 960.81 g/mol. Its IUPAC name is 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
• PubChem CID: 162514522
• Molecular Formula: C52H29N6O12P
• Molecular Weight: 960.81 g/mol
• Exact Mass: 960.16
• IUPAC Name: 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
• SMILES: O=C(O)C1c2c(-c3ccc(-c4c5nc(cc6[nH]c7c8c6OP(=O)(OC6=Cc(cc9ccc4[nH]9)nc6c7-c4ccc(-c6ccc7c9c6C(C(=O)O)N7C9C(=O)O)cc4)O8)C=C5)cc3)ccc3c2C(C(=O)O)N31
• InChI: InChI=1S/C52H29N6O12P/c59-49(60)43-37-27(11-15-32-39(37)45(51(63)64)57(32)43)20-1-5-22(6-2-20)35-29-13-9-24(53-29)17-26-19-34-41(55-26)36(42-48-47(69-71(67,68-34)70-48)31(56-42)18-25-10-14-30(35)54-25)23-7-3-21(4-8-23)28-12-16-33-40-38(28)44(50(61)62)58(33)46(40)52(65)66/h1-19,43-46,53,56H,(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b24-17+,25-18-,26-17-,31-18-,35-29+,35-30-,41-36+,42-36+
• InChIKey: BJNGLEDUOKESGI-WURFMTKGSA-N
• XLogP: 9.73
• TPSA: 257.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.81
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid?

The IUPAC name of 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid (CID 162514522) is 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid.

What is the SMILES notation for 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid?

The canonical SMILES for 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid is O=C(O)C1c2c(-c3ccc(-c4c5nc(cc6[nH]c7c8c6OP(=O)(OC6=Cc(cc9ccc4[nH]9)nc6c7-c4ccc(-c6ccc7c9c6C(C(=O)O)N7C9C(=O)O)cc4)O8)C=C5)cc3)ccc3c2C(C(=O)O)N31.

What is the InChIKey of 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid?

The InChIKey is BJNGLEDUOKESGI-WURFMTKGSA-N. The full InChI is InChI=1S/C52H29N6O12P/c59-49(60)43-37-27(11-15-32-39(37)45(51(63)64)57(32)43)20-1-5-22(6-2-20)35-29-13-9-24(53-29)17-26-19-34-41(55-26)36(42-48-47(69-71(67,68-34)70-48)31(56-42)18-25-10-14-30(35)54-25)23-7-3-21(4-8-23)28-12-16-33-40-38(28)44(50(61)62)58(33)46(40)52(65)66/h1-19,43-46,53,56H,(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b24-17+,25-18-,26-17-,31-18-,35-29+,35-30-,41-36+,42-36+.

What are the key properties of 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid?

5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid has a molecular weight of 960.81 g/mol, XLogP of 9.73, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid is sourced from PubChem (CID 162514522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).