dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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

C61H40Cl2O4Ti — CID 135082640

About dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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

dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 135082640) has the molecular formula C61H40Cl2O4Ti and a molecular weight of 955.76 g/mol. Its IUPAC name is dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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: dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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: 135082640
• Molecular Formula: C61H40Cl2O4Ti
• Molecular Weight: 955.76 g/mol
• Exact Mass: 954.18
• IUPAC Name: dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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: Cl[Ti]Cl.OC1([C@@H]2OC(c3ccccc3)(c3cccc4ccccc34)O[C@H]2C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2ccc3ccccc3c2-c2c1ccc1ccccc21
• InChI: InChI=1S/C61H40O4.2ClH.Ti/c62-59(49-33-29-38-16-5-10-24-44(38)53(49)54-45-25-11-6-17-39(45)30-34-50(54)59)57-58(65-61(64-57,42-21-2-1-3-22-42)48-28-14-20-37-15-4-9-23-43(37)48)60(63)51-35-31-40-18-7-12-26-46(40)55(51)56-47-27-13-8-19-41(47)32-36-52(56)60;;;/h1-36,57-58,62-63H;2*1H;/q;;;+2/p-2/t57-,58-;;;/m1.../s1
• InChIKey: YSRZGNDFVCVZEV-RALZZILFSA-L
• XLogP: 14.65
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.76
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 135082640) is dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 Cl[Ti]Cl.OC1([C@@H]2OC(c3ccccc3)(c3cccc4ccccc34)O[C@H]2C2(O)c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2ccc3ccccc3c2-c2c1ccc1ccccc21.

What is the InChIKey of dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 YSRZGNDFVCVZEV-RALZZILFSA-L. The full InChI is InChI=1S/C61H40O4.2ClH.Ti/c62-59(49-33-29-38-16-5-10-24-44(38)53(49)54-45-25-11-6-17-39(45)30-34-50(54)59)57-58(65-61(64-57,42-21-2-1-3-22-42)48-28-14-20-37-15-4-9-23-43(37)48)60(63)51-35-31-40-18-7-12-26-46(40)55(51)56-47-27-13-8-19-41(47)32-36-52(56)60;;;/h1-36,57-58,62-63H;2*1H;/q;;;+2/p-2/t57-,58-;;;/m1.../s1.

What are the key properties of dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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?

dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 955.76 g/mol, XLogP of 14.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dichlorotitanium;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-naphthalen-1-yl-2-phenyl-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 135082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).