5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C46H26N4S2 — CID 166009995

IUPAC5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c(-c5ccccc5)nc5ccccc5c43)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4S2/c1-3-13-27(14-4-1)41-33-26-25-30-29-19-11-21-35(42(29)52-43(30)40(33)31-17-7-9-22-36(31)47-41)46-49-44(28-15-5-2-6-16-28)48-45(50-46)34-20-12-24-38-39(34)32-18-8-10-23-37(32)51-38/h1-26H
InChIKeyQLICBFQPEFPJOQ-UHFFFAOYSA-N
MW698.88 g/mol
LogP12.98
Rot. Bonds4

About 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009995) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009995
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c(-c5ccccc5)nc5ccccc5c43)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4S2/c1-3-13-27(14-4-1)41-33-26-25-30-29-19-11-21-35(42(29)52-43(30)40(33)31-17-7-9-22-36(31)47-41)46-49-44(28-15-5-2-6-16-28)48-45(50-46)34-20-12-24-38-39(34)32-18-8-10-23-37(32)51-38/h1-26H
InChIKeyQLICBFQPEFPJOQ-UHFFFAOYSA-N
XLogP12.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

5-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009870
5-[4-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009783
6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
6-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 155019111
7-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166010000
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139305040
6-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163602817
14-[4-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123196
14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123285
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009995) is 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc4c3sc3c4ccc4c(-c5ccccc5)nc5ccccc5c43)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is QLICBFQPEFPJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-3-13-27(14-4-1)41-33-26-25-30-29-19-11-21-35(42(29)52-43(30)40(33)31-17-7-9-22-36(31)47-41)46-49-44(28-15-5-2-6-16-28)48-45(50-46)34-20-12-24-38-39(34)32-18-8-10-23-37(32)51-38/h1-26H.
What are the key properties of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 698.88 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).