benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate

C134H140Cu2N8O20 — CID 139138680

About benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate

benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate (PubChem CID 139138680) has the molecular formula C134H140Cu2N8O20 and a molecular weight of 2309.72 g/mol. Its IUPAC name is benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate.

Molecular Properties

• Compound Name: benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate
• PubChem CID: 139138680
• Molecular Formula: C134H140Cu2N8O20
• Molecular Weight: 2309.72 g/mol
• Exact Mass: 2306.88
• IUPAC Name: benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate
• SMILES: CC[C@@H]1c2cc(c(O)cc2O)[C@H](CC)c2cc(c([O-])cc2O)[C@H](CC)c2cc(c(O)cc2O)[C@H](CC)c2cc1c(O)cc2O.CC[C@H]1c2cc(c(O)cc2O)[C@@H](CC)c2cc(c([O-])cc2O)[C@@H](CC)c2cc(c(O)cc2O)[C@@H](CC)c2cc1c(O)cc2O.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O.[Cu+].[Cu+].c1ccccc1
• InChI: InChI=1S/2C36H40O8.4C14H12N2.C6H6.2Cu.4H2O/c2*1-5-17-21-9-23(31(39)13-29(21)37)18(6-2)25-11-27(35(43)15-33(25)41)20(8-4)28-12-26(34(42)16-36(28)44)19(7-3)24-10-22(17)30(38)14-32(24)40;4*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2-4-6-5-3-1;;;;;;/h2*9-20,37-44H,5-8H2,1-4H3;4*3-8H,1-2H3;1-6H;;;4*1H2/q;;;;;;;2*+1;;;;/p-2/t2*17-,18+,19-,20+
• InChIKey: ZOSMNIIQZXIKTJ-JJDDKZHFSA-L
• XLogP: 26.34
• TPSA: 558.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2309.72
LogP ≤ 5	26.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate?

The IUPAC name of benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate (CID 139138680) is benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate.

What is the SMILES notation for benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate?

The canonical SMILES for benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate is CC[C@@H]1c2cc(c(O)cc2O)[C@H](CC)c2cc(c([O-])cc2O)[C@H](CC)c2cc(c(O)cc2O)[C@H](CC)c2cc1c(O)cc2O.CC[C@H]1c2cc(c(O)cc2O)[C@@H](CC)c2cc(c([O-])cc2O)[C@@H](CC)c2cc(c(O)cc2O)[C@@H](CC)c2cc1c(O)cc2O.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O.[Cu+].[Cu+].c1ccccc1.

What is the InChIKey of benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate?

The InChIKey is ZOSMNIIQZXIKTJ-JJDDKZHFSA-L. The full InChI is InChI=1S/2C36H40O8.4C14H12N2.C6H6.2Cu.4H2O/c2*1-5-17-21-9-23(31(39)13-29(21)37)18(6-2)25-11-27(35(43)15-33(25)41)20(8-4)28-12-26(34(42)16-36(28)44)19(7-3)24-10-22(17)30(38)14-32(24)40;4*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2-4-6-5-3-1;;;;;;/h2*9-20,37-44H,5-8H2,1-4H3;4*3-8H,1-2H3;1-6H;;;4*1H2/q;;;;;;;2*+1;;;;/p-2/t2*17-,18+,19-,20+;;;;;;;;;;;.

What are the key properties of benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate?

benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate has a molecular weight of 2309.72 g/mol, XLogP of 26.34, 8 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(copper(1+));tetrakis(2,9-dimethyl-1,10-phenanthroline);(2S,8R,14R,20S)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;(2R,8S,14S,20R)-2,8,14,20-tetraethyl-6,10,12,16,18,22,24-heptahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-olate;tetrahydrate is sourced from PubChem (CID 139138680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).