16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene

C30H34ClN2O4Tl — CID 145026364

IUPAC16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
SMILESCOc1cc2c(c(C(C)(C)C)c1)O[Tl](Cl)Oc1c(cc(OC)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2
InChIInChI=1S/C30H36N2O4.ClH.Tl/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;;/h9-18,33-34H,1-8H3;1H;/q;;+3/p-3/b31-17+,32-18+;;
InChIKeyXWYHEWUBLBWFAM-ACIMROBGSA-K
MW726.45 g/mol
LogP7.79
Rot. Bonds2

About 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene

16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene (PubChem CID 145026364) has the molecular formula C30H34ClN2O4Tl and a molecular weight of 726.45 g/mol. Its IUPAC name is 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene.

Molecular Properties

Compound Name16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
PubChem CID145026364
Molecular FormulaC30H34ClN2O4Tl
Molecular Weight726.45 g/mol
Exact Mass726.20
IUPAC Name16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
SMILESCOc1cc2c(c(C(C)(C)C)c1)O[Tl](Cl)Oc1c(cc(OC)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2
InChIInChI=1S/C30H36N2O4.ClH.Tl/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;;/h9-18,33-34H,1-8H3;1H;/q;;+3/p-3/b31-17+,32-18+;;
InChIKeyXWYHEWUBLBWFAM-ACIMROBGSA-K
XLogP7.79
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.45
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene?
The IUPAC name of 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene (CID 145026364) is 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene.
What is the SMILES notation for 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene?
The canonical SMILES for 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene is COc1cc2c(c(C(C)(C)C)c1)O[Tl](Cl)Oc1c(cc(OC)cc1C(C)(C)C)/C=N/c1ccccc1/N=C/2.
What is the InChIKey of 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene?
The InChIKey is XWYHEWUBLBWFAM-ACIMROBGSA-K. The full InChI is InChI=1S/C30H36N2O4.ClH.Tl/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;;/h9-18,33-34H,1-8H3;1H;/q;;+3/p-3/b31-17+,32-18+;;.
What are the key properties of 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene?
16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene has a molecular weight of 726.45 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,22-ditert-butyl-19-chloro-14,24-dimethoxy-18,20-dioxa-3,10-diaza-19-thallatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene is sourced from PubChem (CID 145026364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).