2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)

C28H12N12OV — CID 134915689

IUPAC2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)
SMILESO=[V+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ncccc41)-c1cccnc1-3)c1ncccc21
InChIInChI=1S/C28H12N12.O.V/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26;;/h1-12H;;/q-2;;+2
InChIKeyVFXRWDJOPKMUQJ-UHFFFAOYSA-N
MW583.43 g/mol
LogP3.59
Rot. Bonds

About 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)

2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) (PubChem CID 134915689) has the molecular formula C28H12N12OV and a molecular weight of 583.43 g/mol. Its IUPAC name is 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+).

Molecular Properties

Compound Name2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)
PubChem CID134915689
Molecular FormulaC28H12N12OV
Molecular Weight583.43 g/mol
Exact Mass583.07
IUPAC Name2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)
SMILESO=[V+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ncccc41)-c1cccnc1-3)c1ncccc21
InChIInChI=1S/C28H12N12.O.V/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26;;/h1-12H;;/q-2;;+2
InChIKeyVFXRWDJOPKMUQJ-UHFFFAOYSA-N
XLogP3.59
TPSA174.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) with MolForge

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Related Compounds

9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
3-(cyclopropylmethyl)-N-(5-imidazo[1,2-a]pyrimidin-3-yl-2-pyridinyl)-7-methylimidazo[4,5-b]pyridin-5-amine
CID 122688198
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11293909
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11304370
8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299868
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
4-N-[(5-methyl-2-pyridinyl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118335013
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494043
8-cyclopentyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 42642089
9-cyclopentyl-N-(6-(4-(dimethylamino)-1-piperidinyl)-3-pyridinyl)-9H-pyrido[4',3':4,5]-pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299645
8-cyclopentyl-N-(5-methyl-6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299874
4-[8-[6-(Dimethylamino)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxamide
CID 58379609

Frequently Asked Questions

What is the IUPAC name of 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)?
The IUPAC name of 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) (CID 134915689) is 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+).
What is the SMILES notation for 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)?
The canonical SMILES for 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) is O=[V+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ncccc41)-c1cccnc1-3)c1ncccc21.
What is the InChIKey of 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)?
The InChIKey is VFXRWDJOPKMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N12.O.V/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26;;/h1-12H;;/q-2;;+2.
What are the key properties of 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+)?
2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) has a molecular weight of 583.43 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11,14,20,23,29,35,37,39-decaza-38,40-diazanidanonacyclo[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;oxovanadium(2+) is sourced from PubChem (CID 134915689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).