2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene

C28H14N12 — CID 135440446

IUPAC2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cc2c(cn1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccncc1-3)c1ccncc21
InChIInChI=1S/C28H14N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeySDFLUQJRLDXSSP-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.45
Rot. Bonds

About 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene

2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135440446) has the molecular formula C28H14N12 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID135440446
Molecular FormulaC28H14N12
Molecular Weight518.50 g/mol
Exact Mass518.15
IUPAC Name2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cc2c(cn1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccncc1-3)c1ccncc21
InChIInChI=1S/C28H14N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeySDFLUQJRLDXSSP-UHFFFAOYSA-N
XLogP4.45
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
5-(2-amino-4-pyridinyl)-N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283795
3-{(4-(Pyrimidin-2-yl)piperazin-1-yl)methyl}-1H-pyrrolo[2,3-b]pyridine
CID 22065962
4-ethyl-6-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25165369
4-ethyl-6-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25165370
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethylpyrimidin-2-amine
CID 25165371
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54765177
3-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90765738
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 129206992
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile
CID 155649685
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile
CID 155649691
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166629041

Frequently Asked Questions

What is the IUPAC name of 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135440446) is 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene is c1cc2c(cn1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccncc1-3)c1ccncc21.
What is the InChIKey of 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is SDFLUQJRLDXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h1-12H,(H2,33,34,35,36,37,38,39,40).
What are the key properties of 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?
2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 518.50 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135440446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).