27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile

C27H14N4O — CID 118615781

IUPAC27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile
SMILESN#Cc1ccc2oc3c(ccc4c5cccc6c7c(n(c65)c43)NC3C=CC=CC3=N7)c2c1
InChIInChI=1S/C27H14N4O/c28-13-14-8-11-22-19(12-14)17-10-9-16-15-4-3-5-18-23-27(30-21-7-2-1-6-20(21)29-23)31(24(15)18)25(16)26(17)32-22/h1-12,21,30H
InChIKeyMWGSDHYZCHZAJV-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.45
Rot. Bonds

About 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile

27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile (PubChem CID 118615781) has the molecular formula C27H14N4O and a molecular weight of 410.44 g/mol. Its IUPAC name is 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile.

Molecular Properties

Compound Name27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile
PubChem CID118615781
Molecular FormulaC27H14N4O
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile
SMILESN#Cc1ccc2oc3c(ccc4c5cccc6c7c(n(c65)c43)NC3C=CC=CC3=N7)c2c1
InChIInChI=1S/C27H14N4O/c28-13-14-8-11-22-19(12-14)17-10-9-16-15-4-3-5-18-23-27(30-21-7-2-1-6-20(21)29-23)31(24(15)18)25(16)26(17)32-22/h1-12,21,30H
InChIKeyMWGSDHYZCHZAJV-UHFFFAOYSA-N
XLogP6.45
TPSA65.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile with MolForge

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Related Compounds

21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
CID 145027876
14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
CID 118615760
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
4-[3-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)phenyl]benzonitrile
CID 70847349
7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile
CID 129128035
10H-[1]benzofuro[3,2-b]indole-8-carbonitrile
CID 118534063
15-oxa-1,32-diazanonacyclo[17.14.1.02,18.04,16.05,14.06,11.023,34.024,33.026,31]tetratriaconta-2(18),3,5(14),6,8,10,12,16,19(34),20,22,24(33),25,27,29-pentadecaene
CID 163419651
9-[9-(6-cyanodibenzofuran-2-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 122501116
9-(6-cyanodibenzofuran-2-yl)carbazole-3-carbonitrile
CID 122501059
4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15(33),16,18,20(32),21,23(31),24(29),27-tetradecaen-17-yl)benzonitrile
CID 155201339
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274

Frequently Asked Questions

What is the IUPAC name of 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile?
The IUPAC name of 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile (CID 118615781) is 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile.
What is the SMILES notation for 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile?
The canonical SMILES for 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile is N#Cc1ccc2oc3c(ccc4c5cccc6c7c(n(c65)c43)NC3C=CC=CC3=N7)c2c1.
What is the InChIKey of 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile?
The InChIKey is MWGSDHYZCHZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N4O/c28-13-14-8-11-22-19(12-14)17-10-9-16-15-4-3-5-18-23-27(30-21-7-2-1-6-20(21)29-23)31(24(15)18)25(16)26(17)32-22/h1-12,21,30H.
What are the key properties of 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile?
27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile has a molecular weight of 410.44 g/mol, XLogP of 6.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile is sourced from PubChem (CID 118615781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).