3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C46H48N4O2 — CID 159202397

IUPAC3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESC=C(C)C(C)(C)c1cnc2c3cc(OC)ccc3c3c(C)cccc3n12.COc1ccc2c(c1)c1ncc3n1c1c(ccc(C)c21)C(C)(C)C3(C)C
InChIInChI=1S/2C23H24N2O/c1-13-7-10-17-20-19(13)15-9-8-14(26-6)11-16(15)21-24-12-18(25(20)21)23(4,5)22(17,2)3;1-14(2)23(4,5)20-13-24-22-18-12-16(26-6)10-11-17(18)21-15(3)8-7-9-19(21)25(20)22/h7-12H,1-6H3;7-13H,1H2,2-6H3
InChIKeyKPLMVZSHRNVEJC-UHFFFAOYSA-N
MW688.92 g/mol
LogP11.34
Rot. Bonds4

About 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 159202397) has the molecular formula C46H48N4O2 and a molecular weight of 688.92 g/mol. Its IUPAC name is 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID159202397
Molecular FormulaC46H48N4O2
Molecular Weight688.92 g/mol
Exact Mass688.38
IUPAC Name3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESC=C(C)C(C)(C)c1cnc2c3cc(OC)ccc3c3c(C)cccc3n12.COc1ccc2c(c1)c1ncc3n1c1c(ccc(C)c21)C(C)(C)C3(C)C
InChIInChI=1S/2C23H24N2O/c1-13-7-10-17-20-19(13)15-9-8-14(26-6)11-16(15)21-24-12-18(25(20)21)23(4,5)22(17,2)3;1-14(2)23(4,5)20-13-24-22-18-12-16(26-6)10-11-17(18)21-15(3)8-7-9-19(21)25(20)22/h7-12H,1-6H3;7-13H,1H2,2-6H3
InChIKeyKPLMVZSHRNVEJC-UHFFFAOYSA-N
XLogP11.34
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene with MolForge

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Related Compounds

12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 172504692
3-(2,6-dibromophenyl)-11-methoxyimidazo[1,2-f]phenanthridine
CID 70654518
12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 140825545
CID 166010749
CID 166010749
8-(2,6-dimethylphenyl)-11-[8-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxyimidazo[1,2-f]phenanthridine
CID 154610256
38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
CID 156627385
5'-(4-tert-butyl-2-pyridinyl)-3'-methoxyspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 177099215
5,12-dimethoxyrubicene
CID 10667865
8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411649
3-(2-carbazol-9-ylpropan-2-yl)imidazo[1,2-f]phenanthridine
CID 58162790
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001717
5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 159313757

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 159202397) is 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is C=C(C)C(C)(C)c1cnc2c3cc(OC)ccc3c3c(C)cccc3n12.COc1ccc2c(c1)c1ncc3n1c1c(ccc(C)c21)C(C)(C)C3(C)C.
What is the InChIKey of 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is KPLMVZSHRNVEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24N2O/c1-13-7-10-17-20-19(13)15-9-8-14(26-6)11-16(15)21-24-12-18(25(20)21)23(4,5)22(17,2)3;1-14(2)23(4,5)20-13-24-22-18-12-16(26-6)10-11-17(18)21-15(3)8-7-9-19(21)25(20)22/h7-12H,1-6H3;7-13H,1H2,2-6H3.
What are the key properties of 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 688.92 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbut-3-en-2-yl)-11-methoxy-8-methylimidazo[1,2-f]phenanthridine;5-methoxy-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 159202397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).