19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

C45H26N4O — CID 176917131

IUPAC19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6cccc7c8ccccc8c8cccc5c8c76)cc34)n2)cc1
InChIInChI=1S/C45H26N4O/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-21-23-33-36-26-30(22-24-39(36)50-40(33)25-29)49-37-19-9-17-34-31-15-7-8-16-32(31)35-18-10-20-38(49)42(35)41(34)37/h1-26H
InChIKeyUBHFLKNYQIVTPU-UHFFFAOYSA-N
MW638.73 g/mol
LogP11.61
Rot. Bonds4

About 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (PubChem CID 176917131) has the molecular formula C45H26N4O and a molecular weight of 638.73 g/mol. Its IUPAC name is 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene.

Molecular Properties

Compound Name19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
PubChem CID176917131
Molecular FormulaC45H26N4O
Molecular Weight638.73 g/mol
Exact Mass638.21
IUPAC Name19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6cccc7c8ccccc8c8cccc5c8c76)cc34)n2)cc1
InChIInChI=1S/C45H26N4O/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-21-23-33-36-26-30(22-24-39(36)50-40(33)25-29)49-37-19-9-17-34-31-15-7-8-16-32(31)35-18-10-20-38(49)42(35)41(34)37/h1-26H
InChIKeyUBHFLKNYQIVTPU-UHFFFAOYSA-N
XLogP11.61
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene with MolForge

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Related Compounds

19-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917192
9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-triphenylen-2-yl-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 135166098
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156
9-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953169
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
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-14-oxa-25-azaheptacyclo[19.11.0.02,7.08,13.015,20.024,32.026,31]dotriaconta-1(21),2,4,6,8,10,12,15(20),16,18,22,24(32),26,28,30-pentadecaene
CID 129142369
9-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 166953309
26-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 166023613
9-[4-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-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 169014536
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-ylcarbazole
CID 139556325
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165165809
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146335707

Frequently Asked Questions

What is the IUPAC name of 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The IUPAC name of 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (CID 176917131) is 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene.
What is the SMILES notation for 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The canonical SMILES for 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6cccc7c8ccccc8c8cccc5c8c76)cc34)n2)cc1.
What is the InChIKey of 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The InChIKey is UBHFLKNYQIVTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-21-23-33-36-26-30(22-24-39(36)50-40(33)25-29)49-37-19-9-17-34-31-15-7-8-16-32(31)35-18-10-20-38(49)42(35)41(34)37/h1-26H.
What are the key properties of 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene has a molecular weight of 638.73 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene is sourced from PubChem (CID 176917131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).