dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol

C46H60Cl2O4SiTi — CID 10930852

IUPACdichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(C)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2.Cl[Ti]Cl
InChIInChI=1S/C46H60O4Si.2ClH.Ti/c1-43(2,3)35-19-27-15-28-20-36(44(4,5)6)22-30(40(28)48)17-32-24-38(46(10,11)12)26-34-18-33-25-37(45(7,8)9)23-31(16-29(21-35)39(27)47)41(33)49-51(13,14)50-42(32)34;;;/h19-26,47-48H,15-18H2,1-14H3;2*1H;/q;;;+2/p-2
InChIKeyPKBHGGLNTFZKJO-UHFFFAOYSA-L
MW823.84 g/mol
LogP12.81
Rot. Bonds

About dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol

dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol (PubChem CID 10930852) has the molecular formula C46H60Cl2O4SiTi and a molecular weight of 823.84 g/mol. Its IUPAC name is dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol.

Molecular Properties

Compound Namedichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol
PubChem CID10930852
Molecular FormulaC46H60Cl2O4SiTi
Molecular Weight823.84 g/mol
Exact Mass822.31
IUPAC Namedichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(C)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2.Cl[Ti]Cl
InChIInChI=1S/C46H60O4Si.2ClH.Ti/c1-43(2,3)35-19-27-15-28-20-36(44(4,5)6)22-30(40(28)48)17-32-24-38(46(10,11)12)26-34-18-33-25-37(45(7,8)9)23-31(16-29(21-35)39(27)47)41(33)49-51(13,14)50-42(32)34;;;/h19-26,47-48H,15-18H2,1-14H3;2*1H;/q;;;+2/p-2
InChIKeyPKBHGGLNTFZKJO-UHFFFAOYSA-L
XLogP12.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.84
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol?
The IUPAC name of dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol (CID 10930852) is dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol.
What is the SMILES notation for dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol?
The canonical SMILES for dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(C)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2.Cl[Ti]Cl.
What is the InChIKey of dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol?
The InChIKey is PKBHGGLNTFZKJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H60O4Si.2ClH.Ti/c1-43(2,3)35-19-27-15-28-20-36(44(4,5)6)22-30(40(28)48)17-32-24-38(46(10,11)12)26-34-18-33-25-37(45(7,8)9)23-31(16-29(21-35)39(27)47)41(33)49-51(13,14)50-42(32)34;;;/h19-26,47-48H,15-18H2,1-14H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol?
dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol has a molecular weight of 823.84 g/mol, XLogP of 12.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;3,9,15,21-tetratert-butyl-26,26-dimethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol is sourced from PubChem (CID 10930852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).