2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)

C58H56N4O2Zr — CID 140633461

IUPAC2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
SMILESCc1cc(CN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/C44H42N4O2.2C7H7.Zr/c1-29-23-31(43(49)41(25-29)47-37-17-9-5-13-33(37)34-14-6-10-18-38(34)47)27-45(3)21-22-46(4)28-32-24-30(2)26-42(44(32)50)48-39-19-11-7-15-35(39)36-16-8-12-20-40(36)48;2*1-7-5-3-2-4-6-7;/h5-20,23-26,49-50H,21-22,27-28H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyRWLVDPLVSOADKK-UHFFFAOYSA-N
MW932.34 g/mol
LogP13.21
Rot. Bonds9

About 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)

2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) (PubChem CID 140633461) has the molecular formula C58H56N4O2Zr and a molecular weight of 932.34 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+).

Molecular Properties

Compound Name2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
PubChem CID140633461
Molecular FormulaC58H56N4O2Zr
Molecular Weight932.34 g/mol
Exact Mass930.35
IUPAC Name2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
SMILESCc1cc(CN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/C44H42N4O2.2C7H7.Zr/c1-29-23-31(43(49)41(25-29)47-37-17-9-5-13-33(37)34-14-6-10-18-38(34)47)27-45(3)21-22-46(4)28-32-24-30(2)26-42(44(32)50)48-39-19-11-7-15-35(39)36-16-8-12-20-40(36)48;2*1-7-5-3-2-4-6-7;/h5-20,23-26,49-50H,21-22,27-28H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyRWLVDPLVSOADKK-UHFFFAOYSA-N
XLogP13.21
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.34
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) with MolForge

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Related Compounds

2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol
CID 89955082
2-Carbazol-9-yl-6-[4-ethyl-6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]hexyl]-4-fluorophenol
CID 123260645
2-Carbazol-9-yl-4-fluoro-6-[6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]-3-methylhexyl]phenol
CID 123345376
2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol
CID 144565340
2-Carbazol-9-yl-6-(3-fluorophenyl)-4-octylphenol
CID 153407038
2-Carbazol-9-yl-6-[2-[2-[[2-[3-(1,2-dihydrocarbazol-9-yl)-5-methylphenyl]-4-fluorophenyl]methyl]-3-methyl-2-propan-2-ylbutyl]-5-fluorophenyl]-4-methylphenol
CID 162366487
2-[[2-[(3-Carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
CID 140633478
2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol
CID 140640656
2-(2,7-Ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]pentyl]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 156737097
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenyl]pentyl]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 156794259
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol
CID 159673776
(2,6-Diphenylphenoxy)-bis[(2-methyl-7-phenylquinolin-8-yl)oxy]alumane
CID 57806328

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?
The IUPAC name of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) (CID 140633461) is 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+).
What is the SMILES notation for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?
The canonical SMILES for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) is Cc1cc(CN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2].
What is the InChIKey of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?
The InChIKey is RWLVDPLVSOADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O2.2C7H7.Zr/c1-29-23-31(43(49)41(25-29)47-37-17-9-5-13-33(37)34-14-6-10-18-38(34)47)27-45(3)21-22-46(4)28-32-24-30(2)26-42(44(32)50)48-39-19-11-7-15-35(39)36-16-8-12-20-40(36)48;2*1-7-5-3-2-4-6-7;/h5-20,23-26,49-50H,21-22,27-28H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?
2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) has a molecular weight of 932.34 g/mol, XLogP of 13.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol;methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 140633461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).