2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

C51H37N3S — CID 166979294

IUPAC2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2-c2ccccc2C(c2ccc3sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c3c2)CC1
InChIInChI=1S/C51H37N3S/c1-51(2)42-23-12-11-20-39(42)46-43(51)28-25-31-24-27-35(36-18-9-10-19-37(36)45(31)46)34-26-29-44-41(30-34)38-21-13-22-40(47(38)55-44)50-53-48(32-14-5-3-6-15-32)52-49(54-50)33-16-7-4-8-17-33/h3-23,25-26,28-30,35H,24,27H2,1-2H3
InChIKeyFPZNQEGCFJOHKF-UHFFFAOYSA-N
MW723.95 g/mol
LogP13.29
Rot. Bonds4

About 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166979294) has the molecular formula C51H37N3S and a molecular weight of 723.95 g/mol. Its IUPAC name is 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166979294
Molecular FormulaC51H37N3S
Molecular Weight723.95 g/mol
Exact Mass723.27
IUPAC Name2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2-c2ccccc2C(c2ccc3sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c3c2)CC1
InChIInChI=1S/C51H37N3S/c1-51(2)42-23-12-11-20-39(42)46-43(51)28-25-31-24-27-35(36-18-9-10-19-37(36)45(31)46)34-26-29-44-41(30-34)38-21-13-22-40(47(38)55-44)50-53-48(32-14-5-3-6-15-32)52-49(54-50)33-16-7-4-8-17-33/h3-23,25-26,28-30,35H,24,27H2,1-2H3
InChIKeyFPZNQEGCFJOHKF-UHFFFAOYSA-N
XLogP13.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-dibenzothiophen-2-yl-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 167349473
2-[3-(10,10-dimethyl-16-pentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),4,6,8,12,17,19,21-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145018243
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 165095403
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130289429
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580373
2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118553019
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946763
4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779750
2-(9,9-dimethylfluoren-4-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165150402

Frequently Asked Questions

What is the IUPAC name of 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 166979294) is 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2-c2ccccc2C(c2ccc3sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c3c2)CC1.
What is the InChIKey of 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FPZNQEGCFJOHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S/c1-51(2)42-23-12-11-20-39(42)46-43(51)28-25-31-24-27-35(36-18-9-10-19-37(36)45(31)46)34-26-29-44-41(30-34)38-21-13-22-40(47(38)55-44)50-53-48(32-14-5-3-6-15-32)52-49(54-50)33-16-7-4-8-17-33/h3-23,25-26,28-30,35H,24,27H2,1-2H3.
What are the key properties of 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 723.95 g/mol, XLogP of 13.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(9,9-dimethyl-16-pentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaenyl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).