12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene

C28H14N2O2 — CID 58898809

IUPAC12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2ccc2c3c4ccc5c6ccccc6oc5c4n4ccn(c21)c34
InChIInChI=1S/C28H14N2O2/c1-3-7-21-15(5-1)17-9-11-19-23-20-12-10-18-16-6-2-4-8-22(16)32-27(18)25(20)30-14-13-29(28(23)30)24(19)26(17)31-21/h1-14H
InChIKeyHBNCFTWJMNQTLP-UHFFFAOYSA-N
MW410.43 g/mol
LogP7.74
Rot. Bonds

About 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene

12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene (PubChem CID 58898809) has the molecular formula C28H14N2O2 and a molecular weight of 410.43 g/mol. Its IUPAC name is 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene.

Molecular Properties

Compound Name12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene
PubChem CID58898809
Molecular FormulaC28H14N2O2
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2ccc2c3c4ccc5c6ccccc6oc5c4n4ccn(c21)c34
InChIInChI=1S/C28H14N2O2/c1-3-7-21-15(5-1)17-9-11-19-23-20-12-10-18-16-6-2-4-8-22(16)32-27(18)25(20)30-14-13-29(28(23)30)24(19)26(17)31-21/h1-14H
InChIKeyHBNCFTWJMNQTLP-UHFFFAOYSA-N
XLogP7.74
TPSA35.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene with MolForge

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Related Compounds

3-[2,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)pyridin-4-yl]-5-(trifluoromethyl)benzonitrile
CID 146393977
12-[5-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[2,3-a]carbazole
CID 146394099
9-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
CID 147762649
9-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
CID 148429175
9-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
CID 153464386
(2S)-3-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridine
CID 153464773
3-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridine
CID 167209039
[22-Dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(4-methylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355673
9-[6-(1,3-Dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole
CID 171407192
Benzo[2',3']benzofuro[7',6':4,5]imidazo[1,2-a]pyridine
CID 172676242
3-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 140951616
2-[Fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzofuro[2,3-a]carbazole
CID 140951908

Frequently Asked Questions

What is the IUPAC name of 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene?
The IUPAC name of 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene (CID 58898809) is 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene.
What is the SMILES notation for 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene?
The canonical SMILES for 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene is c1ccc2c(c1)oc1c2ccc2c3c4ccc5c6ccccc6oc5c4n4ccn(c21)c34.
What is the InChIKey of 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene?
The InChIKey is HBNCFTWJMNQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O2/c1-3-7-21-15(5-1)17-9-11-19-23-20-12-10-18-16-6-2-4-8-22(16)32-27(18)25(20)30-14-13-29(28(23)30)24(19)26(17)31-21/h1-14H.
What are the key properties of 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene?
12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene has a molecular weight of 410.43 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,21-dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 58898809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).