[4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane

C100H66N6Si — CID 140728526

About [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane

[4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane (PubChem CID 140728526) has the molecular formula C100H66N6Si and a molecular weight of 1379.76 g/mol. Its IUPAC name is [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 140728526
• Molecular Formula: C100H66N6Si
• Molecular Weight: 1379.76 g/mol
• Exact Mass: 1378.51
• IUPAC Name: [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)c6)nc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)n5)c4)ccc32)cc1
• InChI: InChI=1S/C100H66N6Si/c1-6-28-74(29-7-1)103-92-44-20-16-40-82(92)86-62-68(50-56-96(86)103)70-52-58-98-88(64-70)84-42-18-22-46-94(84)105(98)76-32-24-26-72(60-76)90-66-91(102-100(101-90)67-48-54-81(55-49-67)107(78-34-10-3-11-35-78,79-36-12-4-13-37-79)80-38-14-5-15-39-80)73-27-25-33-77(61-73)106-95-47-23-19-43-85(95)89-65-71(53-59-99(89)106)69-51-57-97-87(63-69)83-41-17-21-45-93(83)104(97)75-30-8-2-9-31-75/h1-66H
• InChIKey: OJMNJFDNZPLUPG-UHFFFAOYSA-N
• XLogP: 22.58
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.76
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane (CID 140728526) is [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)c6)nc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)n5)c4)ccc32)cc1.

What is the InChIKey of [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane?

The InChIKey is OJMNJFDNZPLUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H66N6Si/c1-6-28-74(29-7-1)103-92-44-20-16-40-82(92)86-62-68(50-56-96(86)103)70-52-58-98-88(64-70)84-42-18-22-46-94(84)105(98)76-32-24-26-72(60-76)90-66-91(102-100(101-90)67-48-54-81(55-49-67)107(78-34-10-3-11-35-78,79-36-12-4-13-37-79)80-38-14-5-15-39-80)73-27-25-33-77(61-73)106-95-47-23-19-43-85(95)89-65-71(53-59-99(89)106)69-51-57-97-87(63-69)83-41-17-21-45-93(83)104(97)75-30-8-2-9-31-75/h1-66H.

What are the key properties of [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane?

[4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane has a molecular weight of 1379.76 g/mol, XLogP of 22.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 140728526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).