18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

C50H31N5O — CID 176647004

IUPAC18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4c6c(ccc7nc(-c8ccccc8)oc76)ccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C50H31N5O/c1-5-13-34(14-6-1)47-52-48(35-15-7-2-8-16-35)54-49(53-47)36-23-21-32(22-24-36)38-27-29-42-40(31-38)45-43(55(42)39-19-11-4-12-20-39)30-26-33-25-28-41-46(44(33)45)56-50(51-41)37-17-9-3-10-18-37/h1-31H
InChIKeyFHPNQLJYFWEUCN-UHFFFAOYSA-N
MW717.83 g/mol
LogP12.60
Rot. Bonds6

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene (PubChem CID 176647004) has the molecular formula C50H31N5O and a molecular weight of 717.83 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
PubChem CID176647004
Molecular FormulaC50H31N5O
Molecular Weight717.83 g/mol
Exact Mass717.25
IUPAC Name18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4c6c(ccc7nc(-c8ccccc8)oc76)ccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C50H31N5O/c1-5-13-34(14-6-1)47-52-48(35-15-7-2-8-16-35)54-49(53-47)36-23-21-32(22-24-36)38-27-29-42-40(31-38)45-43(55(42)39-19-11-4-12-20-39)30-26-33-25-28-41-46(44(33)45)56-50(51-41)37-17-9-3-10-18-37/h1-31H
InChIKeyFHPNQLJYFWEUCN-UHFFFAOYSA-N
XLogP12.60
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647112
14-phenyl-5-[3-[4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647201
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139481059
9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764453
5-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-oxa-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 163579151
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647144
18-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631266
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,20,24-triphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 121400422
2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole
CID 159252427
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155153308
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 159794158
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?
The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene (CID 176647004) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?
The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4c6c(ccc7nc(-c8ccccc8)oc76)ccc4n5-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?
The InChIKey is FHPNQLJYFWEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5O/c1-5-13-34(14-6-1)47-52-48(35-15-7-2-8-16-35)54-49(53-47)36-23-21-32(22-24-36)38-27-29-42-40(31-38)45-43(55(42)39-19-11-4-12-20-39)30-26-33-25-28-41-46(44(33)45)56-50(51-41)37-17-9-3-10-18-37/h1-31H.
What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene has a molecular weight of 717.83 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 176647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).