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

C38H51AlN2O2 — CID 20767332

IUPAC14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
SMILESCC[Al]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C36H48N2O2.C2H5.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2;/h13-22,39-40H,1-12H3;1H2,2H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeySQMSENDGQXBYAE-XIDIDSRISA-L
MW594.82 g/mol
LogP10.66
Rot. Bonds1

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

14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene (PubChem CID 20767332) has the molecular formula C38H51AlN2O2 and a molecular weight of 594.82 g/mol. Its IUPAC name is 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 Name14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
PubChem CID20767332
Molecular FormulaC38H51AlN2O2
Molecular Weight594.82 g/mol
Exact Mass594.38
IUPAC Name14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene
SMILESCC[Al]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C36H48N2O2.C2H5.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2;/h13-22,39-40H,1-12H3;1H2,2H3;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeySQMSENDGQXBYAE-XIDIDSRISA-L
XLogP10.66
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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

(14,16,22,24-tetratert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaen-19-yl) 4-fluorobenzoate
CID 155648253
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
4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate
CID 139161747
4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 160673414
11-(2,4,6-tritert-butylphenyl)benzo[b][1]benzogallepine
CID 177407972
4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 146980431
6,8-ditert-butyl-N'-hydroxy-2H-chromene-3-carboximidamide
CID 170562577
carbon monoxide;cobalt;bis(2-methylpropane);4,6,21-tritert-butyl-23-(2-methylpropyl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 159865004
4,19,24,39-tetratert-butyl-11,12,31,32-tetramethyl-8,15,28,35-tetrazaheptacyclo[35.3.1.12,6.117,21.122,26.09,14.029,34]tetratetraconta-1(40),2,4,6(44),7,9(14),10,12,15,17(43),18,20,22,24,26(42),27,29(34),30,32,35,37(41),38-docosaene-41,42,43,44-tetrol
CID 136671234
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
CID 173053195
6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 23342892

Frequently Asked Questions

What is the IUPAC name of 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene (CID 20767332) is 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene is CC[Al]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 SQMSENDGQXBYAE-XIDIDSRISA-L. The full InChI is InChI=1S/C36H48N2O2.C2H5.Al/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2;/h13-22,39-40H,1-12H3;1H2,2H3;/q;;+2/p-2/b37-21+,38-22+;;.
What are the key properties of 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4,6,8,10,12(17),13,15,22,24-undecaene?
14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 594.82 g/mol, XLogP of 10.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16,22,24-tetratert-butyl-19-ethyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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 20767332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).