N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine

C74H64N2Si2 — CID 164786983

About N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine

N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine (PubChem CID 164786983) has the molecular formula C74H64N2Si2 and a molecular weight of 1042.54 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine
• PubChem CID: 164786983
• Molecular Formula: C74H64N2Si2
• Molecular Weight: 1042.54 g/mol
• Exact Mass: 1041.49
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2n3-c2ccc([Si]3(c4ccccc4)c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C74H64N2Si2/c1-73(2,3)55-36-40-57(41-37-55)75(58-42-38-56(39-43-58)74(4,5)6)60-46-50-68-66(52-60)65-51-54(53-23-11-7-12-24-53)35-49-67(65)76(68)59-44-47-64(48-45-59)78(63-29-17-10-18-30-63)71-33-21-19-31-69(71)77(61-25-13-8-14-26-61,62-27-15-9-16-28-62)70-32-20-22-34-72(70)78/h7-52H,1-6H3/i7D,11D,12D,23D,24D
• InChIKey: VKLLTWRONTYSPD-QZCVAOHYSA-N
• XLogP: 13.58
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.54
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine (CID 164786983) is N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2n3-c2ccc([Si]3(c4ccccc4)c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc2)c([2H])c1[2H].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine?

The InChIKey is VKLLTWRONTYSPD-QZCVAOHYSA-N. The full InChI is InChI=1S/C74H64N2Si2/c1-73(2,3)55-36-40-57(41-37-55)75(58-42-38-56(39-43-58)74(4,5)6)60-46-50-68-66(52-60)65-51-54(53-23-11-7-12-24-53)35-49-67(65)76(68)59-44-47-64(48-45-59)78(63-29-17-10-18-30-63)71-33-21-19-31-69(71)77(61-25-13-8-14-26-61,62-27-15-9-16-28-62)70-32-20-22-34-72(70)78/h7-52H,1-6H3/i7D,11D,12D,23D,24D.

What are the key properties of N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine?

N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine has a molecular weight of 1042.54 g/mol, XLogP of 13.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-(5,10,10-triphenylsilanthren-5-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 164786983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).