difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

C56H38F2O4Ti — CID 135082629

About difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (PubChem CID 135082629) has the molecular formula C56H38F2O4Ti and a molecular weight of 860.78 g/mol. Its IUPAC name is difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.

Molecular Properties

• Compound Name: difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
• PubChem CID: 135082629
• Molecular Formula: C56H38F2O4Ti
• Molecular Weight: 860.78 g/mol
• Exact Mass: 860.22
• IUPAC Name: difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
• SMILES: CC1(c2cccc3ccccc23)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1.F[Ti]F
• InChI: InChI=1S/C56H38O4.2FH.Ti/c1-54(43-24-12-18-33-13-2-7-19-38(33)43)59-52(55(57)44-29-25-34-14-3-8-20-39(34)48(44)49-40-21-9-4-15-35(40)26-30-45(49)55)53(60-54)56(58)46-31-27-36-16-5-10-22-41(36)50(46)51-42-23-11-6-17-37(42)28-32-47(51)56;;;/h2-32,52-53,57-58H,1H3;2*1H;/q;;;+2/p-2/t52-,53-;;;/m1.../s1
• InChIKey: DXAZZKIHECVBRJ-HNOCNEADSA-L
• XLogP: 13.08
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.78
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The IUPAC name of difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (CID 135082629) is difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.

What is the SMILES notation for difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The canonical SMILES for difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is CC1(c2cccc3ccccc23)O[C@@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)[C@H](C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)O1.F[Ti]F.

What is the InChIKey of difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

The InChIKey is DXAZZKIHECVBRJ-HNOCNEADSA-L. The full InChI is InChI=1S/C56H38O4.2FH.Ti/c1-54(43-24-12-18-33-13-2-7-19-38(33)43)59-52(55(57)44-29-25-34-14-3-8-20-39(34)48(44)49-40-21-9-4-15-35(40)26-30-45(49)55)53(60-54)56(58)46-31-27-36-16-5-10-22-41(36)50(46)51-42-23-11-6-17-37(42)28-32-47(51)56;;;/h2-32,52-53,57-58H,1H3;2*1H;/q;;;+2/p-2/t52-,53-;;;/m1.../s1.

What are the key properties of difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?

difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol has a molecular weight of 860.78 g/mol, XLogP of 13.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is sourced from PubChem (CID 135082629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).