13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

C40H23N3O — CID 71229701

IUPAC13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
SMILESc1cc(-c2ccc3c4ccc5cccnc5c4c4nc5ccccc5n4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-4-16-36-30(11-1)32-13-6-12-28(39(32)44-36)27-9-5-8-25(22-27)26-18-19-29-31-20-17-24-10-7-21-41-38(24)37(31)40-42-33-14-2-3-15-34(33)43(40)35(29)23-26/h1-23H
InChIKeyLHQYJXFYHFJUIG-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.58
Rot. Bonds2

About 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (PubChem CID 71229701) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
PubChem CID71229701
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
SMILESc1cc(-c2ccc3c4ccc5cccnc5c4c4nc5ccccc5n4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-4-16-36-30(11-1)32-13-6-12-28(39(32)44-36)27-9-5-8-25(22-27)26-18-19-29-31-20-17-24-10-7-21-41-38(24)37(31)40-42-33-14-2-3-15-34(33)43(40)35(29)23-26/h1-23H
InChIKeyLHQYJXFYHFJUIG-UHFFFAOYSA-N
XLogP10.58
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

13-(3-dibenzofuran-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(3-triphenylen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 158094350
N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine
CID 71229940
14-(4-phenylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229956
13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229736
7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471900
11-(2-dibenzofuran-4-ylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzo[f][1,10]phenanthroline
CID 138463130
13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 161256267
10-[3-[3-(6-dibenzofuran-4-ylnaphthalen-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063662
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 163637513
N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
CID 155711896
11-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 138651043
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858424

Frequently Asked Questions

What is the IUPAC name of 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?
The IUPAC name of 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (CID 71229701) is 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.
What is the SMILES notation for 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?
The canonical SMILES for 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is c1cc(-c2ccc3c4ccc5cccnc5c4c4nc5ccccc5n4c3c2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?
The InChIKey is LHQYJXFYHFJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-4-16-36-30(11-1)32-13-6-12-28(39(32)44-36)27-9-5-8-25(22-27)26-18-19-29-31-20-17-24-10-7-21-41-38(24)37(31)40-42-33-14-2-3-15-34(33)43(40)35(29)23-26/h1-23H.
What are the key properties of 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?
13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene has a molecular weight of 561.64 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is sourced from PubChem (CID 71229701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).