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

C98H92N2O4S2Zr — CID 153493776

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

[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium (PubChem CID 153493776) has the molecular formula C98H92N2O4S2Zr and a molecular weight of 1517.18 g/mol. Its IUPAC name is [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium.

Molecular Properties

• Compound Name: [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium
• PubChem CID: 153493776
• Molecular Formula: C98H92N2O4S2Zr
• Molecular Weight: 1517.18 g/mol
• Exact Mass: 1514.55
• IUPAC Name: [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-n4c5ccc(-c6c(C)cc(C)cc6C)cc5c5cc(-c6c(C)cc(C)cc6C)ccc54)c3O)c2O)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr]
• InChI: InChI=1S/C84H76N2O4S2.2C7H7.Zr/c1-47-33-51(5)77(52(6)34-47)59-23-27-71-65(41-59)66-42-60(78-53(7)35-48(2)36-54(78)8)24-28-72(66)85(71)83-81(87)69(45-91-83)63-19-13-15-21-75(63)89-31-17-18-32-90-76-22-16-14-20-64(76)70-46-92-84(82(70)88)86-73-29-25-61(79-55(9)37-49(3)38-56(79)10)43-67(73)68-44-62(26-30-74(68)86)80-57(11)39-50(4)40-58(80)12;2*1-7-5-3-2-4-6-7;/h13-16,19-30,33-46,87-88H,17-18,31-32H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2
• InChIKey: CQVQWCGBGVHUGO-UHFFFAOYSA-P
• XLogP: 26.82
• TPSA: 75.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1517.18
LogP ≤ 5	26.82
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(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium?

The IUPAC name of [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium (CID 153493776) is [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium.

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

The canonical SMILES for [2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2scc(-c3ccccc3[OH+]CCCC[OH+]c3ccccc3-c3csc(-n4c5ccc(-c6c(C)cc(C)cc6C)cc5c5cc(-c6c(C)cc(C)cc6C)ccc54)c3O)c2O)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr].

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

The InChIKey is CQVQWCGBGVHUGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C84H76N2O4S2.2C7H7.Zr/c1-47-33-51(5)77(52(6)34-47)59-23-27-71-65(41-59)66-42-60(78-53(7)35-48(2)36-54(78)8)24-28-72(66)85(71)83-81(87)69(45-91-83)63-19-13-15-21-75(63)89-31-17-18-32-90-76-22-16-14-20-64(76)70-46-92-84(82(70)88)86-73-29-25-61(79-55(9)37-49(3)38-56(79)10)43-67(73)68-44-62(26-30-74(68)86)80-57(11)39-50(4)40-58(80)12;2*1-7-5-3-2-4-6-7;/h13-16,19-30,33-46,87-88H,17-18,31-32H2,1-12H3;2*2-6H,1H2;/q;2*-1;/p+2.

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

[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium has a molecular weight of 1517.18 g/mol, XLogP of 26.82, 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(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;methanidylbenzene;zirconium is sourced from PubChem (CID 153493776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).