15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene

C39H20N2O2 — CID 118615689

IUPAC15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(cc2c1)c1c2oc4ccccc4c2cc2c4cc(-c5ccc6c(c5)oc5ccccc56)ccc4n3c21
InChIInChI=1S/C39H20N2O2/c1-4-10-31-23(7-1)18-30-36-37-28(20-29-25-9-3-6-12-34(25)43-38(29)36)27-17-21(14-16-32(27)41(37)39(30)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H
InChIKeyPTALFGHKBLNCHM-UHFFFAOYSA-N
MW548.60 g/mol
LogP10.85
Rot. Bonds1

About 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene

15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene (PubChem CID 118615689) has the molecular formula C39H20N2O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
PubChem CID118615689
Molecular FormulaC39H20N2O2
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC Name15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(cc2c1)c1c2oc4ccccc4c2cc2c4cc(-c5ccc6c(c5)oc5ccccc56)ccc4n3c21
InChIInChI=1S/C39H20N2O2/c1-4-10-31-23(7-1)18-30-36-37-28(20-29-25-9-3-6-12-34(25)43-38(29)36)27-17-21(14-16-32(27)41(37)39(30)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H
InChIKeyPTALFGHKBLNCHM-UHFFFAOYSA-N
XLogP10.85
TPSA43.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

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CID 129092528
6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 146513016
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CID 160723631
16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616199
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CID 134508838
12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene
CID 162480187
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14-dibenzothiophen-2-yl-26-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
CID 129092451
3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
CID 159284825
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CID 118963196
16-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
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Frequently Asked Questions

What is the IUPAC name of 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene?
The IUPAC name of 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene (CID 118615689) is 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene?
The canonical SMILES for 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene is c1ccc2nc3c(cc2c1)c1c2oc4ccccc4c2cc2c4cc(-c5ccc6c(c5)oc5ccccc56)ccc4n3c21.
What is the InChIKey of 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene?
The InChIKey is PTALFGHKBLNCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N2O2/c1-4-10-31-23(7-1)18-30-36-37-28(20-29-25-9-3-6-12-34(25)43-38(29)36)27-17-21(14-16-32(27)41(37)39(30)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H.
What are the key properties of 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene?
15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene has a molecular weight of 548.60 g/mol, XLogP of 10.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 118615689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).