1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]

C39H50N4O — CID 101120233

IUPAC1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Nc1c(c3cccnc3c3ncccc13)O2
InChIInChI=1S/C39H50N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-33-25-18-17-24-32(33)38(2,3)39(43)29-42-36-30-22-20-26-40-34(30)35-31(37(36)44-39)23-21-27-41-35/h17-18,20-27,29H,4-16,19,28H2,1-3H3
InChIKeyCNCRTQKUQINDFA-UHFFFAOYSA-N
MW590.86 g/mol
LogP10.85
Rot. Bonds15

About 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]

1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole] (PubChem CID 101120233) has the molecular formula C39H50N4O and a molecular weight of 590.86 g/mol. Its IUPAC name is 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole].

Molecular Properties

Compound Name1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
PubChem CID101120233
Molecular FormulaC39H50N4O
Molecular Weight590.86 g/mol
Exact Mass590.40
IUPAC Name1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Nc1c(c3cccnc3c3ncccc13)O2
InChIInChI=1S/C39H50N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-33-25-18-17-24-32(33)38(2,3)39(43)29-42-36-30-22-20-26-40-34(30)35-31(37(36)44-39)23-21-27-41-35/h17-18,20-27,29H,4-16,19,28H2,1-3H3
InChIKeyCNCRTQKUQINDFA-UHFFFAOYSA-N
XLogP10.85
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
CID 166883447
1-ethyl-3,3,6'-trimethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083981
1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372939
3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
CID 71340248
1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372946
2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
CID 14618270
3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
CID 177412428
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833333
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
CID 102089245
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641

Frequently Asked Questions

What is the IUPAC name of 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]?
The IUPAC name of 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole] (CID 101120233) is 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole].
What is the SMILES notation for 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]?
The canonical SMILES for 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole] is CCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Nc1c(c3cccnc3c3ncccc13)O2.
What is the InChIKey of 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]?
The InChIKey is CNCRTQKUQINDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-33-25-18-17-24-32(33)38(2,3)39(43)29-42-36-30-22-20-26-40-34(30)35-31(37(36)44-39)23-21-27-41-35/h17-18,20-27,29H,4-16,19,28H2,1-3H3.
What are the key properties of 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]?
1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole] has a molecular weight of 590.86 g/mol, XLogP of 10.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole] is sourced from PubChem (CID 101120233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).