10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene

C39H21N3O2 — CID 157355595

IUPAC10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene
SMILESc1cc2cc(c1)c1ccccc1c1ccc3oc4cccc(c5nc(-c6ccc7oc8ccccc8c7c6)nc2n5)c4c3c1
InChIInChI=1S/C39H21N3O2/c1-2-10-27-23-15-17-34-31(20-23)36-29(12-6-14-35(36)44-34)39-41-37(24-8-5-7-22(19-24)26(27)9-1)40-38(42-39)25-16-18-33-30(21-25)28-11-3-4-13-32(28)43-33/h1-21H
InChIKeyJSMGFNRBABRBGJ-UHFFFAOYSA-N
MW563.62 g/mol
LogP10.51
Rot. Bonds1

About 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene

10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene (PubChem CID 157355595) has the molecular formula C39H21N3O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene.

Molecular Properties

Compound Name10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene
PubChem CID157355595
Molecular FormulaC39H21N3O2
Molecular Weight563.62 g/mol
Exact Mass563.16
IUPAC Name10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene
SMILESc1cc2cc(c1)c1ccccc1c1ccc3oc4cccc(c5nc(-c6ccc7oc8ccccc8c7c6)nc2n5)c4c3c1
InChIInChI=1S/C39H21N3O2/c1-2-10-27-23-15-17-34-31(20-23)36-29(12-6-14-35(36)44-34)39-41-37(24-8-5-7-22(19-24)26(27)9-1)40-38(42-39)25-16-18-33-30(21-25)28-11-3-4-13-32(28)43-33/h1-21H
InChIKeyJSMGFNRBABRBGJ-UHFFFAOYSA-N
XLogP10.51
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene with MolForge

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Related Compounds

2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
2-dibenzofuran-2-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazine
CID 158181891
20-dibenzofuran-1-yl-10-phenyl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18(23),19,21,24(28),25-pentadecaene;20-dibenzothiophen-2-yl-10-phenyl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18(23),19,21,24(28),25-pentadecaene;4-phenyl-42-oxa-3,5,43-triazadecacyclo[22.15.1.12,6.111,14.113,17.07,12.018,23.025,38.026,31.032,37]tritetraconta-1(39),2,4,6(43),7(12),8,10,13,15,17(41),18,20,22,24(40),25(38),26,28,30,32,34,36-henicosaene;10-phenyl-20-(2-phenylphenyl)-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18(23),19,21,24(28),25-pentadecaene;10-phenyl-20-(3-phenylphenyl)-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18(23),19,21,24(28),25-pentadecaene
CID 159119733
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-dibenzofuran-2-yl-4-naphthalen-2-yl-6-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,5-triazine
CID 163806375
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515
2-dibenzofuran-2-yl-4-[3-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-naphtho[2,1-b][1]benzofuran-2-yl-1,3,5-triazine
CID 168844978
2-dibenzofuran-2-yl-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946390
2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine
CID 176755204
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657

Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene?
The IUPAC name of 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene (CID 157355595) is 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene.
What is the SMILES notation for 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene?
The canonical SMILES for 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene is c1cc2cc(c1)c1ccccc1c1ccc3oc4cccc(c5nc(-c6ccc7oc8ccccc8c7c6)nc2n5)c4c3c1.
What is the InChIKey of 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene?
The InChIKey is JSMGFNRBABRBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3O2/c1-2-10-27-23-15-17-34-31(20-23)36-29(12-6-14-35(36)44-34)39-41-37(24-8-5-7-22(19-24)26(27)9-1)40-38(42-39)25-16-18-33-30(21-25)28-11-3-4-13-32(28)43-33/h1-21H.
What are the key properties of 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene?
10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene has a molecular weight of 563.62 g/mol, XLogP of 10.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzofuran-2-yl-29-oxa-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene is sourced from PubChem (CID 157355595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).