5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C40H30N4 — CID 136823596

IUPAC5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCC(C)(C)c1cccc2c3cc4nc(cc5[nH]c(cc6nc(cc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C40H30N4/c1-40(2,3)30-18-10-17-29-37-21-35-26-14-7-6-13-25(26)33(42-35)19-31-23-11-4-5-12-24(23)32(41-31)20-34-27-15-8-9-16-28(27)36(43-34)22-38(44-37)39(29)30/h4-22,41,44H,1-3H3/b31-19-,32-20-,33-19-,34-20-,35-21-,36-22-,37-21-,38-22-
InChIKeyMREHULCHBBJEIC-BYFHRMJYSA-N
MW566.71 g/mol
LogP10.59
Rot. Bonds

About 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 136823596) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID136823596
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCC(C)(C)c1cccc2c3cc4nc(cc5[nH]c(cc6nc(cc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C40H30N4/c1-40(2,3)30-18-10-17-29-37-21-35-26-14-7-6-13-25(26)33(42-35)19-31-23-11-4-5-12-24(23)32(41-31)20-34-27-15-8-9-16-28(27)36(43-34)22-38(44-37)39(29)30/h4-22,41,44H,1-3H3/b31-19-,32-20-,33-19-,34-20-,35-21-,36-22-,37-21-,38-22-
InChIKeyMREHULCHBBJEIC-BYFHRMJYSA-N
XLogP10.59
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

14-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 136823593
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 135437216
2-(trifluoromethyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137270161
5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 136774050
4,9-ditert-butylphenanthrene
CID 140702343
3,4-ditert-butyl-9H-carbazole
CID 141464805
3-(6-tert-butyldibenzothiophen-4-yl)-9H-carbazole
CID 66800201
1-(3-tert-butylphenyl)-5,11-dihydroindolo[3,2-b]carbazole
CID 168873272
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4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine
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1-(trifluoromethyl)-5,7-dihydroindolo[2,3-b]carbazole
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2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137252225

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 136823596) is 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CC(C)(C)c1cccc2c3cc4nc(cc5[nH]c(cc6nc(cc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.
What is the InChIKey of 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is MREHULCHBBJEIC-BYFHRMJYSA-N. The full InChI is InChI=1S/C40H30N4/c1-40(2,3)30-18-10-17-29-37-21-35-26-14-7-6-13-25(26)33(42-35)19-31-23-11-4-5-12-24(23)32(41-31)20-34-27-15-8-9-16-28(27)36(43-34)22-38(44-37)39(29)30/h4-22,41,44H,1-3H3/b31-19-,32-20-,33-19-,34-20-,35-21-,36-22-,37-21-,38-22-.
What are the key properties of 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 566.71 g/mol, XLogP of 10.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 136823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).