[3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane

C62H62N4Si — CID 177133033

About [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane

[3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane (PubChem CID 177133033) has the molecular formula C62H62N4Si and a molecular weight of 891.29 g/mol. Its IUPAC name is [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane
• PubChem CID: 177133033
• Molecular Formula: C62H62N4Si
• Molecular Weight: 891.29 g/mol
• Exact Mass: 890.47
• IUPAC Name: [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane
• SMILES: CC(C)(C)c1cccc([Si](c2cccc(-c3ccccc3)c2)(c2cccc(C(C)(C)C)c2)n2c3ccccc3c3cc(N4c5ccc(-c6cncnc6)cc5C5(C)CCCCC45C)ccc32)c1
• InChI: InChI=1S/C62H62N4Si/c1-59(2,3)47-22-17-25-51(37-47)67(52-26-18-23-48(38-52)60(4,5)6,50-24-16-21-44(35-50)43-19-10-9-11-20-43)66-56-28-13-12-27-53(56)54-39-49(30-32-57(54)66)65-58-31-29-45(46-40-63-42-64-41-46)36-55(58)61(7)33-14-15-34-62(61,65)8/h9-13,16-32,35-42H,14-15,33-34H2,1-8H3
• InChIKey: NMNHHRZDVPPRBE-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.29
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane?

The IUPAC name of [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane (CID 177133033) is [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane.

What is the SMILES notation for [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane?

The canonical SMILES for [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane is CC(C)(C)c1cccc([Si](c2cccc(-c3ccccc3)c2)(c2cccc(C(C)(C)C)c2)n2c3ccccc3c3cc(N4c5ccc(-c6cncnc6)cc5C5(C)CCCCC45C)ccc32)c1.

What is the InChIKey of [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane?

The InChIKey is NMNHHRZDVPPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N4Si/c1-59(2,3)47-22-17-25-51(37-47)67(52-26-18-23-48(38-52)60(4,5)6,50-24-16-21-44(35-50)43-19-10-9-11-20-43)66-56-28-13-12-27-53(56)54-39-49(30-32-57(54)66)65-58-31-29-45(46-40-63-42-64-41-46)36-55(58)61(7)33-14-15-34-62(61,65)8/h9-13,16-32,35-42H,14-15,33-34H2,1-8H3.

What are the key properties of [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane?

[3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane has a molecular weight of 891.29 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4a,9a-dimethyl-6-pyrimidin-5-yl-1,2,3,4-tetrahydrocarbazol-9-yl)carbazol-9-yl]-bis(3-tert-butylphenyl)-(3-phenylphenyl)silane is sourced from PubChem (CID 177133033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).