carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

C21H26Cl3NTi — CID 162297953

IUPACcarbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCC1C(C)C2c3ccccc3N(c3ccccc3)C2C1C.Cl[Ti+](Cl)Cl.[CH3-]
InChIInChI=1S/C20H23N.CH3.3ClH.Ti/c1-13-14(2)19-17-11-7-8-12-18(17)21(20(19)15(13)3)16-9-5-4-6-10-16;;;;;/h4-15,19-20H,1-3H3;1H3;3*1H;/q;-1;;;;+4/p-3
InChIKeyPXBJAZGTBBGCPO-UHFFFAOYSA-K
MW446.67 g/mol
LogP7.73
Rot. Bonds1

About carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 162297953) has the molecular formula C21H26Cl3NTi and a molecular weight of 446.67 g/mol. Its IUPAC name is carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Namecarbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID162297953
Molecular FormulaC21H26Cl3NTi
Molecular Weight446.67 g/mol
Exact Mass445.06
IUPAC Namecarbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCC1C(C)C2c3ccccc3N(c3ccccc3)C2C1C.Cl[Ti+](Cl)Cl.[CH3-]
InChIInChI=1S/C20H23N.CH3.3ClH.Ti/c1-13-14(2)19-17-11-7-8-12-18(17)21(20(19)15(13)3)16-9-5-4-6-10-16;;;;;/h4-15,19-20H,1-3H3;1H3;3*1H;/q;-1;;;;+4/p-3
InChIKeyPXBJAZGTBBGCPO-UHFFFAOYSA-K
XLogP7.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 162297953) is carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is CC1C(C)C2c3ccccc3N(c3ccccc3)C2C1C.Cl[Ti+](Cl)Cl.[CH3-].
What is the InChIKey of carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is PXBJAZGTBBGCPO-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H23N.CH3.3ClH.Ti/c1-13-14(2)19-17-11-7-8-12-18(17)21(20(19)15(13)3)16-9-5-4-6-10-16;;;;;/h4-15,19-20H,1-3H3;1H3;3*1H;/q;-1;;;;+4/p-3.
What are the key properties of carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 446.67 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;trichlorotitanium(1+);1,2,3-trimethyl-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 162297953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).