[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene

C118H132HfN2O4S2 — CID 153493768

About [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene

[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (PubChem CID 153493768) has the molecular formula C118H132HfN2O4S2 and a molecular weight of 1884.99 g/mol. Its IUPAC name is [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

Molecular Properties

• Compound Name: [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• PubChem CID: 153493768
• Molecular Formula: C118H132HfN2O4S2
• Molecular Weight: 1884.99 g/mol
• Exact Mass: 1884.91
• IUPAC Name: [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-n4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc54)c3O)c2O)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
• InChI: InChI=1S/C104H116N2O4S2.2C7H7.Hf/c1-97(2,3)71-45-67(46-72(57-71)98(4,5)6)63-35-39-87-81(53-63)82-54-64(68-47-73(99(7,8)9)58-74(48-68)100(10,11)12)36-40-88(82)105(87)95-93(107)85(61-111-95)79-31-25-27-33-91(79)109-43-29-30-44-110-92-34-28-26-32-80(92)86-62-112-96(94(86)108)106-89-41-37-65(69-49-75(101(13,14)15)59-76(50-69)102(16,17)18)55-83(89)84-56-66(38-42-90(84)106)70-51-77(103(19,20)21)60-78(52-70)104(22,23)24;2*1-7-5-3-2-4-6-7;/h25-28,31-42,45-62,107-108H,29-30,43-44H2,1-24H3;2*2-6H,1H2;/q;2*-1;/p+2
• InChIKey: YSLDLUYDGQNVIN-UHFFFAOYSA-P
• XLogP: 33.50
• TPSA: 75.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1884.99
LogP ≤ 5	33.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The IUPAC name of [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene (CID 153493768) is [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene.

What is the SMILES notation for [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The canonical SMILES for [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-n4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc54)c3O)c2O)cc(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].

What is the InChIKey of [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

The InChIKey is YSLDLUYDGQNVIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C104H116N2O4S2.2C7H7.Hf/c1-97(2,3)71-45-67(46-72(57-71)98(4,5)6)63-35-39-87-81(53-63)82-54-64(68-47-73(99(7,8)9)58-74(48-68)100(10,11)12)36-40-88(82)105(87)95-93(107)85(61-111-95)79-31-25-27-33-91(79)109-43-29-30-44-110-92-34-28-26-32-80(92)86-62-112-96(94(86)108)106-89-41-37-65(69-49-75(101(13,14)15)59-76(50-69)102(16,17)18)55-83(89)84-56-66(38-42-90(84)106)70-51-77(103(19,20)21)60-78(52-70)104(22,23)24;2*1-7-5-3-2-4-6-7;/h25-28,31-42,45-62,107-108H,29-30,43-44H2,1-24H3;2*2-6H,1H2;/q;2*-1;/p+2.

What are the key properties of [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene?

[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene has a molecular weight of 1884.99 g/mol, XLogP of 33.50, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene is sourced from PubChem (CID 153493768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).