2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium

C37H54Cl2NOSiTi- — CID 172523454

About 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium

2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium (PubChem CID 172523454) has the molecular formula C37H54Cl2NOSiTi- and a molecular weight of 675.70 g/mol. Its IUPAC name is 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium
• PubChem CID: 172523454
• Molecular Formula: C37H54Cl2NOSiTi-
• Molecular Weight: 675.70 g/mol
• Exact Mass: 674.28
• IUPAC Name: 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium
• SMILES: CCCCCN1c2ccc(C)cc2C2C1C1C=CC=CC1C2[Si](CC)(CC)c1cc(C)cc(C(C)(C)C)c1O.Cl[Ti]Cl.[CH3-]
• InChI: InChI=1S/C36H51NOSi.CH3.2ClH.Ti/c1-9-12-15-20-37-30-19-18-24(4)21-28(30)32-33(37)26-16-13-14-17-27(26)35(32)39(10-2,11-3)31-23-25(5)22-29(34(31)38)36(6,7)8;;;;/h13-14,16-19,21-23,26-27,32-33,35,38H,9-12,15,20H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
• InChIKey: LGPJLFFIBLWARH-UHFFFAOYSA-L
• XLogP: 10.73
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium?

The IUPAC name of 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium (CID 172523454) is 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium.

What is the SMILES notation for 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium?

The canonical SMILES for 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium is CCCCCN1c2ccc(C)cc2C2C1C1C=CC=CC1C2[Si](CC)(CC)c1cc(C)cc(C(C)(C)C)c1O.Cl[Ti]Cl.[CH3-].

What is the InChIKey of 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium?

The InChIKey is LGPJLFFIBLWARH-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H51NOSi.CH3.2ClH.Ti/c1-9-12-15-20-37-30-19-18-24(4)21-28(30)32-33(37)26-16-13-14-17-27(26)35(32)39(10-2,11-3)31-23-25(5)22-29(34(31)38)36(6,7)8;;;;/h13-14,16-19,21-23,26-27,32-33,35,38H,9-12,15,20H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2.

What are the key properties of 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium?

2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium has a molecular weight of 675.70 g/mol, XLogP of 10.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium is sourced from PubChem (CID 172523454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).