4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene

C40H22N2O — CID 122594922

IUPAC4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c(c4cccc5c6ccccc6n3c54)c2n1-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C40H22N2O/c1-2-9-25-23(8-1)16-20-33-37(25)31-19-21-34-38(30-13-7-12-29-26-10-3-5-14-32(26)42(34)39(29)30)40(31)41(33)24-17-18-28-27-11-4-6-15-35(27)43-36(28)22-24/h1-22H
InChIKeyUKWIRDYIDLNWAU-UHFFFAOYSA-N
MW546.63 g/mol
LogP10.99
Rot. Bonds1

About 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene

4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene (PubChem CID 122594922) has the molecular formula C40H22N2O and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene
PubChem CID122594922
Molecular FormulaC40H22N2O
Molecular Weight546.63 g/mol
Exact Mass546.17
IUPAC Name4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c(c4cccc5c6ccccc6n3c54)c2n1-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C40H22N2O/c1-2-9-25-23(8-1)16-20-33-37(25)31-19-21-34-38(30-13-7-12-29-26-10-3-5-14-32(26)42(34)39(29)30)40(31)41(33)24-17-18-28-27-11-4-6-15-35(27)43-36(28)22-24/h1-22H
InChIKeyUKWIRDYIDLNWAU-UHFFFAOYSA-N
XLogP10.99
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

10-dibenzofuran-3-yl-10,15-diazaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16,18,20,22(26),23-dodecaene;11-dibenzofuran-3-yl-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene;23-dibenzofuran-3-yl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 163891075
12-(10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149268876
5-(9-dibenzofuran-3-ylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122594946
11-dibenzofuran-3-yl-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 122594983
12-dibenzofuran-2-yl-5-naphthalen-2-ylindolo[3,2-c]carbazole
CID 167030159
12-(3-carbazol-9-ylphenyl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118502832
12-phenyl-28-oxa-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376489
16,38-di(dibenzofuran-2-yl)-3,25-diphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
CID 146497436
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
5-dibenzofuran-4-yl-12-naphthalen-2-ylindolo[3,2-c]carbazole
CID 167029640
3-dibenzofuran-3-yl-15-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 122465434
8-(9-dibenzofuran-3-ylcarbazol-3-yl)-11-(4-phenylphenyl)benzo[a]carbazole
CID 167243435

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene (CID 122594922) is 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene is c1ccc2c(c1)ccc1c2c2ccc3c(c4cccc5c6ccccc6n3c54)c2n1-c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is UKWIRDYIDLNWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O/c1-2-9-25-23(8-1)16-20-33-37(25)31-19-21-34-38(30-13-7-12-29-26-10-3-5-14-32(26)42(34)39(29)30)40(31)41(33)24-17-18-28-27-11-4-6-15-35(27)43-36(28)22-24/h1-22H.
What are the key properties of 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene?
4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 546.63 g/mol, XLogP of 10.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,15.05,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),5(14),6,8,10,12,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 122594922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).