benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde

C28H22N6O — CID 158950267

IUPACbenzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde
SMILESC#Cc1ccncc1C=O.Nc1ccccc1N.c1ccc2c(c1)nc1c3cnccc3ccn21
InChIInChI=1S/C14H9N3.C8H5NO.C6H8N2/c1-2-4-13-12(3-1)16-14-11-9-15-7-5-10(11)6-8-17(13)14;1-2-7-3-4-9-5-8(7)6-10;7-5-3-1-2-4-6(5)8/h1-9H;1,3-6H;1-4H,7-8H2
InChIKeyJLIGOULZDHDPJX-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.76
Rot. Bonds1

About benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde

benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde (PubChem CID 158950267) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde.

Molecular Properties

Compound Namebenzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde
PubChem CID158950267
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Namebenzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde
SMILESC#Cc1ccncc1C=O.Nc1ccccc1N.c1ccc2c(c1)nc1c3cnccc3ccn21
InChIInChI=1S/C14H9N3.C8H5NO.C6H8N2/c1-2-4-13-12(3-1)16-14-11-9-15-7-5-10(11)6-8-17(13)14;1-2-7-3-4-9-5-8(7)6-10;7-5-3-1-2-4-6(5)8/h1-9H;1,3-6H;1-4H,7-8H2
InChIKeyJLIGOULZDHDPJX-UHFFFAOYSA-N
XLogP4.76
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzimidazolo[2,1-a]isoquinoline;ethane
CID 156745272
2-methoxybenzimidazolo[2,1-a]isoquinoline
CID 134847544
9-phenylbenzimidazolo[2,1-a]isoquinoline
CID 58518009
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
3-benzylpyrazino[1,2-a]benzimidazol-1-amine
CID 164617261
3-tert-butylbenzimidazolo[2,1-f][1,6]naphthyridine
CID 70652136
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
2-ethynylbenzaldehyde;toluene
CID 174766357
5-dibenzothiophen-2-ylbenzimidazolo[2,1-a][2,7]naphthyridine
CID 71108880
3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,11,13,15,17,19(23),20-undecaene
CID 154123002
1-(pyridin-4-ylmethyl)benzimidazol-2-amine
CID 43148815

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde?
The IUPAC name of benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde (CID 158950267) is benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde.
What is the SMILES notation for benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde?
The canonical SMILES for benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde is C#Cc1ccncc1C=O.Nc1ccccc1N.c1ccc2c(c1)nc1c3cnccc3ccn21.
What is the InChIKey of benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde?
The InChIKey is JLIGOULZDHDPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3.C8H5NO.C6H8N2/c1-2-4-13-12(3-1)16-14-11-9-15-7-5-10(11)6-8-17(13)14;1-2-7-3-4-9-5-8(7)6-10;7-5-3-1-2-4-6(5)8/h1-9H;1,3-6H;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde?
benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde has a molecular weight of 458.53 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;benzimidazolo[2,1-a][2,7]naphthyridine;4-ethynylpyridine-3-carbaldehyde is sourced from PubChem (CID 158950267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).