9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C55H33N5S — CID 164707386

IUPAC9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4c3sc3cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc34)n2)cc1
InChIInChI=1S/C55H33N5S/c1-4-16-34(17-5-1)53-56-54(35-18-6-2-7-19-35)58-55(57-53)43-32-36-20-10-11-23-39(36)49-42-29-28-38(33-48(42)61-52(43)49)60-45-27-15-13-25-41(45)51-47(60)31-30-46-50(51)40-24-12-14-26-44(40)59(46)37-21-8-3-9-22-37/h1-33H
InChIKeyAYSSCARIBLPLEP-UHFFFAOYSA-N
MW795.97 g/mol
LogP14.59
Rot. Bonds5

About 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164707386) has the molecular formula C55H33N5S and a molecular weight of 795.97 g/mol. Its IUPAC name is 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID164707386
Molecular FormulaC55H33N5S
Molecular Weight795.97 g/mol
Exact Mass795.25
IUPAC Name9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4c3sc3cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc34)n2)cc1
InChIInChI=1S/C55H33N5S/c1-4-16-34(17-5-1)53-56-54(35-18-6-2-7-19-35)58-55(57-53)43-32-36-20-10-11-23-39(36)49-42-29-28-38(33-48(42)61-52(43)49)60-45-27-15-13-25-41(45)51-47(60)31-30-46-50(51)40-24-12-14-26-44(40)59(46)37-21-8-3-9-22-37/h1-33H
InChIKeyAYSSCARIBLPLEP-UHFFFAOYSA-N
XLogP14.59
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014738
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]carbazole
CID 169010620
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-10-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153460399
12-[4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154968507
7-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 166915327
17-carbazol-9-yl-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 162477807
12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161367410
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
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]carbazole
CID 174170327
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429
17-benzo[c]carbazol-7-yl-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155006696
9-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155485246

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164707386) is 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4c3sc3cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc34)n2)cc1.
What is the InChIKey of 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is AYSSCARIBLPLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5S/c1-4-16-34(17-5-1)53-56-54(35-18-6-2-7-19-35)58-55(57-53)43-32-36-20-10-11-23-39(36)49-42-29-28-38(33-48(42)61-52(43)49)60-45-27-15-13-25-41(45)51-47(60)31-30-46-50(51)40-24-12-14-26-44(40)59(46)37-21-8-3-9-22-37/h1-33H.
What are the key properties of 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 795.97 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-9-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164707386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).