17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

C50H29N5OS — CID 176647247

IUPAC17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4c(c3)sc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1
InChIInChI=1S/C50H29N5OS/c1-3-12-31(13-4-1)47-52-48(33-16-11-17-35(28-33)55-40-20-9-7-18-36(40)37-19-8-10-21-41(37)55)54-49(53-47)34-22-25-38-43(29-34)57-42-27-24-30-23-26-39-46(44(30)45(38)42)56-50(51-39)32-14-5-2-6-15-32/h1-29H
InChIKeyGZBHMWGWNWSPJA-UHFFFAOYSA-N
MW747.88 g/mol
LogP13.30
Rot. Bonds5

About 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 176647247) has the molecular formula C50H29N5OS and a molecular weight of 747.88 g/mol. Its IUPAC name is 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 Name17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 CID176647247
Molecular FormulaC50H29N5OS
Molecular Weight747.88 g/mol
Exact Mass747.21
IUPAC Name17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4c(c3)sc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1
InChIInChI=1S/C50H29N5OS/c1-3-12-31(13-4-1)47-52-48(33-16-11-17-35(28-33)55-40-20-9-7-18-36(40)37-19-8-10-21-41(37)55)54-49(53-47)34-22-25-38-43(29-34)57-42-27-24-30-23-26-39-46(44(30)45(38)42)56-50(51-39)32-14-5-2-6-15-32/h1-29H
InChIKeyGZBHMWGWNWSPJA-UHFFFAOYSA-N
XLogP13.30
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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

18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085695
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453685
2-phenyl-8-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411419
18-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086253
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
9-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747324
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453652
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-2-yl]carbazole
CID 169010773
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
9-[3-[4-dibenzothiophen-3-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747138
2-phenyl-8-[4-phenyl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411340
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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 176647247) is 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4c(c3)sc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1.
What is the InChIKey of 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 GZBHMWGWNWSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5OS/c1-3-12-31(13-4-1)47-52-48(33-16-11-17-35(28-33)55-40-20-9-7-18-36(40)37-19-8-10-21-41(37)55)54-49(53-47)34-22-25-38-43(29-34)57-42-27-24-30-23-26-39-46(44(30)45(38)42)56-50(51-39)32-14-5-2-6-15-32/h1-29H.
What are the key properties of 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?
17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 747.88 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[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 176647247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).