4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)

C178H192N4O8S4Zr2 — CID 163466612

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2OC[C@@H]2CCCC[C@H]2COc2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2[OH+]C[C@@H]2CCCC[C@H]2C[OH+]c2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].[Zr]
InChIInChI=1S/2C68H74N2O4S2.6C7H7.2Zr/c2*1-65(2,3)43-25-29-53-49(33-43)50-34-44(66(4,5)6)26-30-54(50)69(53)57-39-75-63(61(57)71)47-21-15-17-23-59(47)73-37-41-19-13-14-20-42(41)38-74-60-24-18-16-22-48(60)64-62(72)58(40-76-64)70-55-31-27-45(67(7,8)9)35-51(55)52-36-46(68(10,11)12)28-32-56(52)70;6*1-7-5-3-2-4-6-7;;/h2*15-18,21-36,39-42,71-72H,13-14,19-20,37-38H2,1-12H3;6*2-6H,1H2;;/q;;6*-1;;+4/p+2/t2*41-,42-;;;;;;;;/m00......../s1
InChIKeyVXQNZQOLRNAGHJ-QMLZKRKYSA-P
MW2826.23 g/mol
LogP49.34
Rot. Bonds20

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)

4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) (PubChem CID 163466612) has the molecular formula C178H192N4O8S4Zr2 and a molecular weight of 2826.23 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+).

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)
PubChem CID163466612
Molecular FormulaC178H192N4O8S4Zr2
Molecular Weight2826.23 g/mol
Exact Mass2821.17
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2OC[C@@H]2CCCC[C@H]2COc2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2[OH+]C[C@@H]2CCCC[C@H]2C[OH+]c2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].[Zr]
InChIInChI=1S/2C68H74N2O4S2.6C7H7.2Zr/c2*1-65(2,3)43-25-29-53-49(33-43)50-34-44(66(4,5)6)26-30-54(50)69(53)57-39-75-63(61(57)71)47-21-15-17-23-59(47)73-37-41-19-13-14-20-42(41)38-74-60-24-18-16-22-48(60)64-62(72)58(40-76-64)70-55-31-27-45(67(7,8)9)35-51(55)52-36-46(68(10,11)12)28-32-56(52)70;6*1-7-5-3-2-4-6-7;;/h2*15-18,21-36,39-42,71-72H,13-14,19-20,37-38H2,1-12H3;6*2-6H,1H2;;/q;;6*-1;;+4/p+2/t2*41-,42-;;;;;;;;/m00......../s1
InChIKeyVXQNZQOLRNAGHJ-QMLZKRKYSA-P
XLogP49.34
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002826.23
LogP ≤ 549.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) (CID 163466612) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+).
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2OC[C@@H]2CCCC[C@H]2COc2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1csc(-c2ccccc2[OH+]C[C@@H]2CCCC[C@H]2C[OH+]c2ccccc2-c2scc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].[Zr].
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)?
The InChIKey is VXQNZQOLRNAGHJ-QMLZKRKYSA-P. The full InChI is InChI=1S/2C68H74N2O4S2.6C7H7.2Zr/c2*1-65(2,3)43-25-29-53-49(33-43)50-34-44(66(4,5)6)26-30-54(50)69(53)57-39-75-63(61(57)71)47-21-15-17-23-59(47)73-37-41-19-13-14-20-42(41)38-74-60-24-18-16-22-48(60)64-62(72)58(40-76-64)70-55-31-27-45(67(7,8)9)35-51(55)52-36-46(68(10,11)12)28-32-56(52)70;6*1-7-5-3-2-4-6-7;;/h2*15-18,21-36,39-42,71-72H,13-14,19-20,37-38H2,1-12H3;6*2-6H,1H2;;/q;;6*-1;;+4/p+2/t2*41-,42-;;;;;;;;/m00......../s1.
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+)?
4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) has a molecular weight of 2826.23 g/mol, XLogP of 49.34, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]thiophen-3-ol;[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]-[[(1R,2R)-2-[[2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-hydroxythiophen-2-yl]phenyl]oxoniomethyl]cyclohexyl]methyl]oxidanium;methanidylbenzene;zirconium;zirconium(4+) is sourced from PubChem (CID 163466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).