6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol

C22H16N6O2 — CID 12884697

IUPAC6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol
SMILES[N-]=[N+]=NC1c2cc3c(cc2-c2ccccc2C1O)C(N=[N+]=[N-])C(O)c1ccccc1-3
InChIInChI=1S/C22H16N6O2/c23-27-25-19-17-10-16-12-6-2-4-8-14(12)22(30)20(26-28-24)18(16)9-15(17)11-5-1-3-7-13(11)21(19)29/h1-10,19-22,29-30H
InChIKeyQAEVFXFDGPZPTI-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.82
Rot. Bonds2

About 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol

6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol (PubChem CID 12884697) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol.

Molecular Properties

Compound Name6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol
PubChem CID12884697
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol
SMILES[N-]=[N+]=NC1c2cc3c(cc2-c2ccccc2C1O)C(N=[N+]=[N-])C(O)c1ccccc1-3
InChIInChI=1S/C22H16N6O2/c23-27-25-19-17-10-16-12-6-2-4-8-14(12)22(30)20(26-28-24)18(16)9-15(17)11-5-1-3-7-13(11)21(19)29/h1-10,19-22,29-30H
InChIKeyQAEVFXFDGPZPTI-UHFFFAOYSA-N
XLogP5.82
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(9R,10R)-10-azido-3,6-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 22296158
(10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol
CID 11724683
(1R,2R,3S)-1-azido-3-phenyl-2,3-dihydro-1H-inden-2-ol
CID 135022263
(3R,4S)-4-azido-3,4-dihydro-2H-chromen-3-ol
CID 167482973
(4R,5R)-5-azido-4,5-dihydropyreno[1,2-b]pyridin-4-ol
CID 10519164
(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 10442175
(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
CID 57331975
9H-fluorene-3,9-diol
CID 75537244
(2R,3S)-2,3-diazido-2,3-dihydro-1-benzofuran
CID 71390027
(1R,2R)-1-azido-2-iodo-2,3-dihydro-1H-indene
CID 100942172
2-azidoindene-1,3-dione
CID 154444714
5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 15011

Frequently Asked Questions

What is the IUPAC name of 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol?
The IUPAC name of 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol (CID 12884697) is 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol.
What is the SMILES notation for 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol?
The canonical SMILES for 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol is [N-]=[N+]=NC1c2cc3c(cc2-c2ccccc2C1O)C(N=[N+]=[N-])C(O)c1ccccc1-3.
What is the InChIKey of 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol?
The InChIKey is QAEVFXFDGPZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c23-27-25-19-17-10-16-12-6-2-4-8-14(12)22(30)20(26-28-24)18(16)9-15(17)11-5-1-3-7-13(11)21(19)29/h1-10,19-22,29-30H.
What are the key properties of 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol?
6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol has a molecular weight of 396.41 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diazido-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene-5,12-diol is sourced from PubChem (CID 12884697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).