12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C55H32N4S — CID 162703658

IUPAC12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5c34)n2)cc1
InChIInChI=1S/C55H32N4S/c1-2-15-35(16-3-1)53-56-54(44-24-12-20-33-13-6-9-21-40(33)44)58-55(57-53)47-30-38-19-8-11-23-42(38)52-50(47)46-32-39(26-28-49(46)60-52)59-48-31-37-18-5-4-17-36(37)29-45(48)43-27-25-34-14-7-10-22-41(34)51(43)59/h1-32H
InChIKeyNGNZBXSONYBEBU-UHFFFAOYSA-N
MW780.96 g/mol
LogP14.95
Rot. Bonds4

About 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 162703658) has the molecular formula C55H32N4S and a molecular weight of 780.96 g/mol. Its IUPAC name is 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID162703658
Molecular FormulaC55H32N4S
Molecular Weight780.96 g/mol
Exact Mass780.23
IUPAC Name12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5c34)n2)cc1
InChIInChI=1S/C55H32N4S/c1-2-15-35(16-3-1)53-56-54(44-24-12-20-33-13-6-9-21-40(33)44)58-55(57-53)47-30-38-19-8-11-23-42(38)52-50(47)46-32-39(26-28-49(46)60-52)59-48-31-37-18-5-4-17-36(37)29-45(48)43-27-25-34-14-7-10-22-41(34)51(43)59/h1-32H
InChIKeyNGNZBXSONYBEBU-UHFFFAOYSA-N
XLogP14.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.96
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703698
12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703763
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-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 162703691
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-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;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
CID 163930629
12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703761
12-[11-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155382661
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
12-[8-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155382762
12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163737803
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163727338
12-[3-naphthalen-1-yl-4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450678
12-[10-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163955760

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 162703658) is 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4sc5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5c34)n2)cc1.
What is the InChIKey of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is NGNZBXSONYBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4S/c1-2-15-35(16-3-1)53-56-54(44-24-12-20-33-13-6-9-21-40(33)44)58-55(57-53)47-30-38-19-8-11-23-42(38)52-50(47)46-32-39(26-28-49(46)60-52)59-48-31-37-18-5-4-17-36(37)29-45(48)43-27-25-34-14-7-10-22-41(34)51(43)59/h1-32H.
What are the key properties of 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 780.96 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 162703658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).