tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate

C43H41Cl4N7O7 — CID 90928043

IUPACtert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate
SMILESCN(C)C(=O)c1ccc2nn(-c3c(OC(=O)OC(C)(C)C)ccc4ccccc34)nc2c1.Cc1cc2nn(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3OC(=O)OC(C)(C)C)nc2cc1C
InChIInChI=1S/C24H24N4O4.C19H17Cl4N3O3/c1-24(2,3)32-23(30)31-20-13-11-15-8-6-7-9-17(15)21(20)28-25-18-12-10-16(14-19(18)26-28)22(29)27(4)5;1-8-6-10-11(7-9(8)2)25-26(24-10)16-14(22)12(20)13(21)15(23)17(16)28-18(27)29-19(3,4)5/h6-14H,1-5H3;6-7H,1-5H3
InChIKeyKITUKBDYLWORDC-UHFFFAOYSA-N
MW909.65 g/mol
LogP11.55
Rot. Bonds5

About tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate

tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate (PubChem CID 90928043) has the molecular formula C43H41Cl4N7O7 and a molecular weight of 909.65 g/mol. Its IUPAC name is tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate
PubChem CID90928043
Molecular FormulaC43H41Cl4N7O7
Molecular Weight909.65 g/mol
Exact Mass907.18
IUPAC Nametert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate
SMILESCN(C)C(=O)c1ccc2nn(-c3c(OC(=O)OC(C)(C)C)ccc4ccccc34)nc2c1.Cc1cc2nn(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3OC(=O)OC(C)(C)C)nc2cc1C
InChIInChI=1S/C24H24N4O4.C19H17Cl4N3O3/c1-24(2,3)32-23(30)31-20-13-11-15-8-6-7-9-17(15)21(20)28-25-18-12-10-16(14-19(18)26-28)22(29)27(4)5;1-8-6-10-11(7-9(8)2)25-26(24-10)16-14(22)12(20)13(21)15(23)17(16)28-18(27)29-19(3,4)5/h6-14H,1-5H3;6-7H,1-5H3
InChIKeyKITUKBDYLWORDC-UHFFFAOYSA-N
XLogP11.55
TPSA152.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.65
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 59307516
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
CID 20710201
tert-butyl [1-(diethoxymethyl)naphthalen-2-yl] carbonate
CID 67808032
tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 20702877
tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
CID 118530096
2-methoxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279235
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
CID 20702912
5-chloro-2-methoxy-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 22781544
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 3525566

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate (CID 90928043) is tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate is CN(C)C(=O)c1ccc2nn(-c3c(OC(=O)OC(C)(C)C)ccc4ccccc34)nc2c1.Cc1cc2nn(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3OC(=O)OC(C)(C)C)nc2cc1C.
What is the InChIKey of tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate?
The InChIKey is KITUKBDYLWORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4.C19H17Cl4N3O3/c1-24(2,3)32-23(30)31-20-13-11-15-8-6-7-9-17(15)21(20)28-25-18-12-10-16(14-19(18)26-28)22(29)27(4)5;1-8-6-10-11(7-9(8)2)25-26(24-10)16-14(22)12(20)13(21)15(23)17(16)28-18(27)29-19(3,4)5/h6-14H,1-5H3;6-7H,1-5H3.
What are the key properties of tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate?
tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate has a molecular weight of 909.65 g/mol, XLogP of 11.55, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-[5-(dimethylcarbamoyl)benzotriazol-2-yl]naphthalen-2-yl] carbonate;tert-butyl [2,3,4,5-tetrachloro-6-(5,6-dimethylbenzotriazol-2-yl)phenyl] carbonate is sourced from PubChem (CID 90928043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).