CID 173474883

C117H160Cl3SiTi-4 — CID 173474883

IUPAC—

SMILESCC(C)(C)c1cc(Cc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc([Si](c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti]

InChIInChI=1S/C108H147Si.C9H13.3ClH.Ti/c1-97(2,3)82-46-76(47-83(64-82)98(4,5)6)40-70-37-71(41-77-48-84(99(7,8)9)65-85(49-77)100(10,11)12)59-94(58-70)109(95-60-72(42-78-50-86(101(13,14)15)66-87(51-78)102(16,17)18)38-73(61-95)43-79-52-88(103(19,20)21)67-89(53-79)104(22,23)24)96-62-74(44-80-54-90(105(25,26)27)68-91(55-80)106(28,29)30)39-75(63-96)45-81-56-92(107(31,32)33)69-93(57-81)108(34,35)36;1-6-5-7(2)9(4)8(6)3;;;;/h37-39,46-69H,40-45H2,1-36H3;6H,1-4H3;3*1H;/q;-1;;;;/p-3

InChIKeyNMMIDXBXGCUGMI-UHFFFAOYSA-K

MW1748.88 g/mol

LogP21.05

Rot. Bonds15

About CID 173474883

CID 173474883 (PubChem CID 173474883) has the molecular formula C117H160Cl3SiTi-4 and a molecular weight of 1748.88 g/mol.

Molecular Properties

Compound Name	CID 173474883
PubChem CID	173474883
Molecular Formula	C117H160Cl3SiTi-4
Molecular Weight	1748.88 g/mol
Exact Mass	1746.09
IUPAC Name	—
SMILES	CC(C)(C)c1cc(Cc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc([Si](c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti]
InChI	InChI=1S/C108H147Si.C9H13.3ClH.Ti/c1-97(2,3)82-46-76(47-83(64-82)98(4,5)6)40-70-37-71(41-77-48-84(99(7,8)9)65-85(49-77)100(10,11)12)59-94(58-70)109(95-60-72(42-78-50-86(101(13,14)15)66-87(51-78)102(16,17)18)38-73(61-95)43-79-52-88(103(19,20)21)67-89(53-79)104(22,23)24)96-62-74(44-80-54-90(105(25,26)27)68-91(55-80)106(28,29)30)39-75(63-96)45-81-56-92(107(31,32)33)69-93(57-81)108(34,35)36;1-6-5-7(2)9(4)8(6)3;;;;/h37-39,46-69H,40-45H2,1-36H3;6H,1-4H3;3*1H;/q;-1;;;;/p-3
InChIKey	NMMIDXBXGCUGMI-UHFFFAOYSA-K
XLogP	21.05
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	15
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.88
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 173474883?

The IUPAC name of CID 173474883 (CID 173474883) is not available.

What is the SMILES notation for CID 173474883?

The canonical SMILES for CID 173474883 is CC(C)(C)c1cc(Cc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc([Si](c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti].

What is the InChIKey of CID 173474883?

The InChIKey is NMMIDXBXGCUGMI-UHFFFAOYSA-K. The full InChI is InChI=1S/C108H147Si.C9H13.3ClH.Ti/c1-97(2,3)82-46-76(47-83(64-82)98(4,5)6)40-70-37-71(41-77-48-84(99(7,8)9)65-85(49-77)100(10,11)12)59-94(58-70)109(95-60-72(42-78-50-86(101(13,14)15)66-87(51-78)102(16,17)18)38-73(61-95)43-79-52-88(103(19,20)21)67-89(53-79)104(22,23)24)96-62-74(44-80-54-90(105(25,26)27)68-91(55-80)106(28,29)30)39-75(63-96)45-81-56-92(107(31,32)33)69-93(57-81)108(34,35)36;1-6-5-7(2)9(4)8(6)3;;;;/h37-39,46-69H,40-45H2,1-36H3;6H,1-4H3;3*1H;/q;-1;;;;/p-3.

What are the key properties of CID 173474883?

CID 173474883 has a molecular weight of 1748.88 g/mol, XLogP of 21.05, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173474883 is sourced from PubChem (CID 173474883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).