12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C65H36N4S3 — CID 155430828

IUPAC12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C65H36N4S3/c1-3-16-39-34-52-50(32-37(39)14-1)51-33-38-15-2-4-17-40(38)35-53(51)69(52)41-30-31-43(49(36-41)42-21-11-27-57-60(42)44-18-5-8-24-54(44)70-57)63-66-64(47-22-12-28-58-61(47)45-19-6-9-25-55(45)71-58)68-65(67-63)48-23-13-29-59-62(48)46-20-7-10-26-56(46)72-59/h1-36H
InChIKeyKPVATLOUJUDEBD-UHFFFAOYSA-N
MW969.23 g/mol
LogP19.05
Rot. Bonds5

About 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155430828) has the molecular formula C65H36N4S3 and a molecular weight of 969.23 g/mol. Its IUPAC name is 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155430828
Molecular FormulaC65H36N4S3
Molecular Weight969.23 g/mol
Exact Mass968.21
IUPAC Name12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C65H36N4S3/c1-3-16-39-34-52-50(32-37(39)14-1)51-33-38-15-2-4-17-40(38)35-53(51)69(52)41-30-31-43(49(36-41)42-21-11-27-57-60(42)44-18-5-8-24-54(44)70-57)63-66-64(47-22-12-28-58-61(47)45-19-6-9-25-55(45)71-58)68-65(67-63)48-23-13-29-59-62(48)46-20-7-10-26-56(46)72-59/h1-36H
InChIKeyKPVATLOUJUDEBD-UHFFFAOYSA-N
XLogP19.05
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.23
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430250
5-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430603
5-[3-dibenzofuran-4-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430956
5-[3-naphtho[2,3-b][1]benzothiol-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430752
5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430891
5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430958
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
5-[4-[4,6-bis(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-3-ylphenyl]benzo[b]carbazole
CID 155430722
12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155430582
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427

Frequently Asked Questions

What is the IUPAC name of 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155430828) is 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is KPVATLOUJUDEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H36N4S3/c1-3-16-39-34-52-50(32-37(39)14-1)51-33-38-15-2-4-17-40(38)35-53(51)69(52)41-30-31-43(49(36-41)42-21-11-27-57-60(42)44-18-5-8-24-54(44)70-57)63-66-64(47-22-12-28-58-61(47)45-19-6-9-25-55(45)71-58)68-65(67-63)48-23-13-29-59-62(48)46-20-7-10-26-56(46)72-59/h1-36H.
What are the key properties of 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 969.23 g/mol, XLogP of 19.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).