butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium

C70H77HfN2O4-3 — CID 176899557

IUPACbutane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4cccc(-c5ccc(O[CH-]Oc6ccc(-c7cccc(-c8cc(C(C)(C)C)cc9c8[nH]c8ccc(C(C)(C)C)cc89)c7O)cc6)cc5)c4O)cc(C(C)(C)C)cc3c2c1.[CH2-]CCC.[CH3-].[Hf]
InChIInChI=1S/C65H65N2O4.C4H9.CH3.Hf/c1-62(2,3)40-23-29-56-50(31-40)54-35-42(64(7,8)9)33-52(58(54)66-56)48-17-13-15-46(60(48)68)38-19-25-44(26-20-38)70-37-71-45-27-21-39(22-28-45)47-16-14-18-49(61(47)69)53-34-43(65(10,11)12)36-55-51-32-41(63(4,5)6)24-30-57(51)67-59(53)55;1-3-4-2;;/h13-37,66-69H,1-12H3;1,3-4H2,2H3;1H3;/q3*-1;
InChIKeyXAEBOVQZFISJNG-UHFFFAOYSA-N
MW1188.89 g/mol
LogP19.87
Rot. Bonds9

About butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium

butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium (PubChem CID 176899557) has the molecular formula C70H77HfN2O4-3 and a molecular weight of 1188.89 g/mol. Its IUPAC name is butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium.

Molecular Properties

Compound Namebutane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium
PubChem CID176899557
Molecular FormulaC70H77HfN2O4-3
Molecular Weight1188.89 g/mol
Exact Mass1189.54
IUPAC Namebutane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4cccc(-c5ccc(O[CH-]Oc6ccc(-c7cccc(-c8cc(C(C)(C)C)cc9c8[nH]c8ccc(C(C)(C)C)cc89)c7O)cc6)cc5)c4O)cc(C(C)(C)C)cc3c2c1.[CH2-]CCC.[CH3-].[Hf]
InChIInChI=1S/C65H65N2O4.C4H9.CH3.Hf/c1-62(2,3)40-23-29-56-50(31-40)54-35-42(64(7,8)9)33-52(58(54)66-56)48-17-13-15-46(60(48)68)38-19-25-44(26-20-38)70-37-71-45-27-21-39(22-28-45)47-16-14-18-49(61(47)69)53-34-43(65(10,11)12)36-55-51-32-41(63(4,5)6)24-30-57(51)67-59(53)55;1-3-4-2;;/h13-37,66-69H,1-12H3;1,3-4H2,2H3;1H3;/q3*-1;
InChIKeyXAEBOVQZFISJNG-UHFFFAOYSA-N
XLogP19.87
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.89
LogP ≤ 519.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium with MolForge

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Related Compounds

2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol
CID 176915896
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
1-(4-hexoxyphenyl)-9H-carbazole
CID 141338057
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
1-[4-[[4-(9H-carbazol-1-yl)phenyl]-diphenylmethyl]phenyl]-9H-carbazole
CID 141146048
3,6-ditert-butyl-1-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9H-carbazole
CID 175403765
3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole
CID 177402130
3-(9H-carbazol-3-yl)-1-naphthalen-1-yl-9H-carbazole
CID 175403206
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634203
CID 171749718
CID 171749718

Frequently Asked Questions

What is the IUPAC name of butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium?
The IUPAC name of butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium (CID 176899557) is butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium.
What is the SMILES notation for butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium?
The canonical SMILES for butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium is CC(C)(C)c1ccc2[nH]c3c(-c4cccc(-c5ccc(O[CH-]Oc6ccc(-c7cccc(-c8cc(C(C)(C)C)cc9c8[nH]c8ccc(C(C)(C)C)cc89)c7O)cc6)cc5)c4O)cc(C(C)(C)C)cc3c2c1.[CH2-]CCC.[CH3-].[Hf].
What is the InChIKey of butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium?
The InChIKey is XAEBOVQZFISJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65N2O4.C4H9.CH3.Hf/c1-62(2,3)40-23-29-56-50(31-40)54-35-42(64(7,8)9)33-52(58(54)66-56)48-17-13-15-46(60(48)68)38-19-25-44(26-20-38)70-37-71-45-27-21-39(22-28-45)47-16-14-18-49(61(47)69)53-34-43(65(10,11)12)36-55-51-32-41(63(4,5)6)24-30-57(51)67-59(53)55;1-3-4-2;;/h13-37,66-69H,1-12H3;1,3-4H2,2H3;1H3;/q3*-1;.
What are the key properties of butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium?
butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium has a molecular weight of 1188.89 g/mol, XLogP of 19.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium is sourced from PubChem (CID 176899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).