(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole

C34H32N2O4 — CID 161270194

IUPAC(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)COC1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O
InChIInChI=1S/C17H17NO3.C17H15NO/c19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13/h1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2/t15?,16-,17+;/m0./s1
InChIKeyVDSBWAKGHBFPKO-HYVLUUKGSA-N
MW532.64 g/mol
LogP6.01
Rot. Bonds2

About (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole

(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole (PubChem CID 161270194) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole.

Molecular Properties

Compound Name(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole
PubChem CID161270194
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)COC1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O
InChIInChI=1S/C17H17NO3.C17H15NO/c19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13/h1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2/t15?,16-,17+;/m0./s1
InChIKeyVDSBWAKGHBFPKO-HYVLUUKGSA-N
XLogP6.01
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1,3-Di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 3713657
1-Carbazol-9-yl-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 2729022
(2S)-1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 9511208
(2R)-1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 9511211
1,4-Di(carbazol-9-yl)butane-2,3-diol
CID 70688511
1-(benzyloxy)-3-(9H-carbazol-9-yl)propan-2-ol
CID 602044
1,4-di(9H-carbazol-9-yl)butan-2-ol
CID 70692714
9-(2-{2-[2-(9H-Carbazol-9-YL)ethoxy]ethoxy}ethyl)-9H-carbazole
CID 2141755
1-(9H-carbazol-9-yl)-3-(cyclohexyloxy)propan-2-ol
CID 2802037
1,3-Di(9-carbazolyl)-2-propanol glycidyl ether
CID 4157972
(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
CID 126530812
(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
CID 126565094

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole?
The IUPAC name of (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole (CID 161270194) is (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole.
What is the SMILES notation for (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole?
The canonical SMILES for (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole is C1=CC(n2c3ccccc3c3ccccc32)COC1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.
What is the InChIKey of (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole?
The InChIKey is VDSBWAKGHBFPKO-HYVLUUKGSA-N. The full InChI is InChI=1S/C17H17NO3.C17H15NO/c19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13/h1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2/t15?,16-,17+;/m0./s1.
What are the key properties of (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole?
(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole has a molecular weight of 532.64 g/mol, XLogP of 6.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole is sourced from PubChem (CID 161270194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).