2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol

C45H53N3O2 — CID 146437162

IUPAC2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol
SMILESCc1cc(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C45H53N3O2/c1-29(2)35-16-13-17-36(30(3)4)43(35)39-26-31(5)24-33(44(39)49)20-21-46(7)22-23-47(8)28-34-25-32(6)27-42(45(34)50)48-40-18-11-9-14-37(40)38-15-10-12-19-41(38)48/h9-19,24-27,29-30,49-50H,20-23,28H2,1-8H3
InChIKeyGGQFKQKPDRVESK-UHFFFAOYSA-N
MW667.94 g/mol
LogP10.33
Rot. Bonds12

About 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol

2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol (PubChem CID 146437162) has the molecular formula C45H53N3O2 and a molecular weight of 667.94 g/mol. Its IUPAC name is 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol
PubChem CID146437162
Molecular FormulaC45H53N3O2
Molecular Weight667.94 g/mol
Exact Mass667.41
IUPAC Name2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol
SMILESCc1cc(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C45H53N3O2/c1-29(2)35-16-13-17-36(30(3)4)43(35)39-26-31(5)24-33(44(39)49)20-21-46(7)22-23-47(8)28-34-25-32(6)27-42(45(34)50)48-40-18-11-9-14-37(40)38-15-10-12-19-41(38)48/h9-19,24-27,29-30,49-50H,20-23,28H2,1-8H3
InChIKeyGGQFKQKPDRVESK-UHFFFAOYSA-N
XLogP10.33
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.94
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Uvarindole B
CID 185373
3-(2,7-di-tert-butyl-9H-carbazol9-yl)-5'-fluoro-3'-methyl-5-(2,4,4trimethylpentan-2-yl)-[1,1'-biphenyl]2,2'-diol
CID 123572932
3-(2,7-di-tert-butyl-9H-carbazol-9-yl)5'-fluoro-5-(2,4,4-trimethylpentan-2-yl)[1,1'-biphenyl]-2,2'-diol
CID 138987021
4-[1-Benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylindol-5-yl]naphthalen-1-ol
CID 101460200
9-Butyl-3,6-bis(4-hydroxyphenyl) carbazole
CID 70920343
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-4-fluoro-6-pentylphenol
CID 123478334
2,6-Ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol
CID 130323430
2-Carbazol-9-yl-4-fluoro-6-methylphenol
CID 134172184
1-(3,5-Dimethylphenyl)-3-[[2-hydroxy-3-[3-(1-hydroxyethenyl)phenyl]phenyl]diazenyl]-6-(trifluoromethyl)indol-2-ol
CID 136132887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol?
The IUPAC name of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol (CID 146437162) is 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol.
What is the SMILES notation for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol?
The canonical SMILES for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol is Cc1cc(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol?
The InChIKey is GGQFKQKPDRVESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3O2/c1-29(2)35-16-13-17-36(30(3)4)43(35)39-26-31(5)24-33(44(39)49)20-21-46(7)22-23-47(8)28-34-25-32(6)27-42(45(34)50)48-40-18-11-9-14-37(40)38-15-10-12-19-41(38)48/h9-19,24-27,29-30,49-50H,20-23,28H2,1-8H3.
What are the key properties of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol?
2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol has a molecular weight of 667.94 g/mol, XLogP of 10.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol is sourced from PubChem (CID 146437162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).