4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)

C110H87N11O7Ti — CID 159905856

About 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)

4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+) (PubChem CID 159905856) has the molecular formula C110H87N11O7Ti and a molecular weight of 1722.84 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+).

Molecular Properties

• Compound Name: 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)
• PubChem CID: 159905856
• Molecular Formula: C110H87N11O7Ti
• Molecular Weight: 1722.84 g/mol
• Exact Mass: 1721.63
• IUPAC Name: 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)
• SMILES: C1=CC2c3nc(nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccccc63)-c3ccccc3-5)c3ccccc43)C2C=C1.CC(C)=CN(c1ccccc1)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccccc1)C3=O.O=[Ti+2]
• InChI: InChI=1S/C32H18N8.C30H27N.C26H14N2O4.C22H28O2.O.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-24(2)23-31(28-16-10-5-11-17-28)29-20-18-25(19-21-29)22-30(26-12-6-3-7-13-26)27-14-8-4-9-15-27;29-23-17-11-13-19-22-20(26(32)28(25(19)31)16-9-5-2-6-10-16)14-12-18(21(17)22)24(30)27(23)15-7-3-1-4-8-15;1-13-9-15(10-14(2)19(13)23)16-11-17(21(3,4)5)20(24)18(12-16)22(6,7)8;;/h1-18H;3-23H,1-2H3;1-14H;9-12H,1-8H3;;/q-2;;;;;+2
• InChIKey: NWOFVPNNLVGDIV-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 234.75 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.84
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)?

The IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+) (CID 159905856) is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+).

What is the SMILES notation for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)?

The canonical SMILES for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+) is C1=CC2c3nc(nc4[n-]c(nc5nc(nc6[n-]c(n3)c3ccccc63)-c3ccccc3-5)c3ccccc43)C2C=C1.CC(C)=CN(c1ccccc1)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccccc1)C3=O.O=[Ti+2].

What is the InChIKey of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)?

The InChIKey is NWOFVPNNLVGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8.C30H27N.C26H14N2O4.C22H28O2.O.Ti/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-24(2)23-31(28-16-10-5-11-17-28)29-20-18-25(19-21-29)22-30(26-12-6-3-7-13-26)27-14-8-4-9-15-27;29-23-17-11-13-19-22-20(26(32)28(25(19)31)16-9-5-2-6-10-16)14-12-18(21(17)22)24(30)27(23)15-7-3-1-4-8-15;1-13-9-15(10-14(2)19(13)23)16-11-17(21(3,4)5)20(24)18(12-16)22(6,7)8;;/h1-18H;3-23H,1-2H3;1-14H;9-12H,1-8H3;;/q-2;;;;;+2.

What are the key properties of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+)?

4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+) has a molecular weight of 1722.84 g/mol, XLogP of 23.73, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-(2,2-diphenylethenyl)-N-(2-methylprop-1-enyl)-N-phenylaniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),32,34-octadecaene;oxotitanium(2+) is sourced from PubChem (CID 159905856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).