12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C53H30N4OS — CID 163459880

IUPAC12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-15-33(16-3-1)51-54-52(41-22-12-21-39-37-19-8-10-23-45(37)58-49(39)41)56-53(55-51)43-30-34(29-42-38-20-9-11-24-46(38)59-50(42)43)57-44-28-26-31-13-4-6-17-35(31)47(44)40-27-25-32-14-5-7-18-36(32)48(40)57/h1-30H
InChIKeyXOPFIULGXIGAJO-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.54
Rot. Bonds4

About 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163459880) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID163459880
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-15-33(16-3-1)51-54-52(41-22-12-21-39-37-19-8-10-23-45(37)58-49(39)41)56-53(55-51)43-30-34(29-42-38-20-9-11-24-46(38)59-50(42)43)57-44-28-26-31-13-4-6-17-35(31)47(44)40-27-25-32-14-5-7-18-36(32)48(40)57/h1-30H
InChIKeyXOPFIULGXIGAJO-UHFFFAOYSA-N
XLogP14.54
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
CID 163656240
12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163567792
12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163686217
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole;2-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 158797000
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154968462
7-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4-naphtho[2,1-b][1]benzofuran-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole
CID 163623895
12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163657169
9-[7-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole;9-[7-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole;9-[7-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 157083230
15-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.08,13.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.08,13.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene;15-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.08,13.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.08,13.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene
CID 163812436
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-phenylbenzo[c]carbazole
CID 154968439
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-3-phenyl-[1]benzofuro[3,2-c]carbazole
CID 130265291
12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163445365

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163459880) is 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is XOPFIULGXIGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-15-33(16-3-1)51-54-52(41-22-12-21-39-37-19-8-10-23-45(37)58-49(39)41)56-53(55-51)43-30-34(29-42-38-20-9-11-24-46(38)59-50(42)43)57-44-28-26-31-13-4-6-17-35(31)47(44)40-27-25-32-14-5-7-18-36(32)48(40)57/h1-30H.
What are the key properties of 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 770.92 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163459880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).