25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene

C39H23N3O — CID 163795136

IUPAC25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene
SMILESc1ccc(-c2c3c4c(cccc4n2-c2ccccc2)c2cc4oc5ccccc5c4cc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C39H23N3O/c1-3-12-24(13-4-1)38-37-36-27(17-11-20-32(36)41(38)25-14-5-2-6-15-25)28-23-35-29(26-16-7-10-21-34(26)43-35)22-33(28)42-31-19-9-8-18-30(31)40-39(37)42/h1-23H
InChIKeyNACOBEXNLOOSAV-UHFFFAOYSA-N
MW549.63 g/mol
LogP10.30
Rot. Bonds2

About 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene

25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene (PubChem CID 163795136) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene.

Molecular Properties

Compound Name25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene
PubChem CID163795136
Molecular FormulaC39H23N3O
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene
SMILESc1ccc(-c2c3c4c(cccc4n2-c2ccccc2)c2cc4oc5ccccc5c4cc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C39H23N3O/c1-3-12-24(13-4-1)38-37-36-27(17-11-20-32(36)41(38)25-14-5-2-6-15-25)28-23-35-29(26-16-7-10-21-34(26)43-35)22-33(28)42-31-19-9-8-18-30(31)40-39(37)42/h1-23H
InChIKeyNACOBEXNLOOSAV-UHFFFAOYSA-N
XLogP10.30
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene with MolForge

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Related Compounds

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CID 139435876
11-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 126580313
25-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 140957385
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 140957247
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169015013
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-27-oxa-2,9,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12(17),13,15,21,23,25-dodecaene
CID 129128250
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
CID 129229530
20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
15-phenyl-11-(4-phenylquinazolin-2-yl)-25-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 129141891
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621

Frequently Asked Questions

What is the IUPAC name of 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene?
The IUPAC name of 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene (CID 163795136) is 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene.
What is the SMILES notation for 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene?
The canonical SMILES for 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene is c1ccc(-c2c3c4c(cccc4n2-c2ccccc2)c2cc4oc5ccccc5c4cc2n2c4ccccc4nc32)cc1.
What is the InChIKey of 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene?
The InChIKey is NACOBEXNLOOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-3-12-24(13-4-1)38-37-36-27(17-11-20-32(36)41(38)25-14-5-2-6-15-25)28-23-35-29(26-16-7-10-21-34(26)43-35)22-33(28)42-31-19-9-8-18-30(31)40-39(37)42/h1-23H.
What are the key properties of 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene?
25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene has a molecular weight of 549.63 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene is sourced from PubChem (CID 163795136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).