2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine

C51H41N3S — CID 137420482

IUPAC2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccc(C3=CCCC(C4N=C(c5ccc6c(c5)sc5ccccc56)NC(C5C=CC=CC5)=N4)=C3)cc2-c2cc3c(cc21)-c1ccccc1C1CC31
InChIInChI=1S/C51H41N3S/c1-51(2)44-22-20-31(24-42(44)43-27-40-39-26-38(39)34-15-6-7-16-35(34)41(40)28-45(43)51)30-13-10-14-32(23-30)49-52-48(29-11-4-3-5-12-29)53-50(54-49)33-19-21-37-36-17-8-9-18-46(36)55-47(37)25-33/h3-9,11,13,15-25,27-29,38-39,49H,10,12,14,26H2,1-2H3,(H,52,53,54)
InChIKeyORPBEQHVPFYOHV-UHFFFAOYSA-N
MW727.98 g/mol
LogP12.62
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 137420482) has the molecular formula C51H41N3S and a molecular weight of 727.98 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
PubChem CID137420482
Molecular FormulaC51H41N3S
Molecular Weight727.98 g/mol
Exact Mass727.30
IUPAC Name2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccc(C3=CCCC(C4N=C(c5ccc6c(c5)sc5ccccc56)NC(C5C=CC=CC5)=N4)=C3)cc2-c2cc3c(cc21)-c1ccccc1C1CC31
InChIInChI=1S/C51H41N3S/c1-51(2)44-22-20-31(24-42(44)43-27-40-39-26-38(39)34-15-6-7-16-35(34)41(40)28-45(43)51)30-13-10-14-32(23-30)49-52-48(29-11-4-3-5-12-29)53-50(54-49)33-19-21-37-36-17-8-9-18-46(36)55-47(37)25-33/h3-9,11,13,15-25,27-29,38-39,49H,10,12,14,26H2,1-2H3,(H,52,53,54)
InChIKeyORPBEQHVPFYOHV-UHFFFAOYSA-N
XLogP12.62
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 155002467
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[5-[6-(8-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
CID 166744488
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
5-[3-[2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 144947118
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine
CID 155002369
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[11,11-dimethyl-2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzo[b]fluoren-5-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 167196515
2-cyclohexa-2,4-dien-1-yl-4-(6'-dibenzothiophen-4-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazine
CID 139499514
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118487076

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine (CID 137420482) is 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine is CC1(C)c2ccc(C3=CCCC(C4N=C(c5ccc6c(c5)sc5ccccc56)NC(C5C=CC=CC5)=N4)=C3)cc2-c2cc3c(cc21)-c1ccccc1C1CC31.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is ORPBEQHVPFYOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3S/c1-51(2)44-22-20-31(24-42(44)43-27-40-39-26-38(39)34-15-6-7-16-35(34)41(40)28-45(43)51)30-13-10-14-32(23-30)49-52-48(29-11-4-3-5-12-29)53-50(54-49)33-19-21-37-36-17-8-9-18-46(36)55-47(37)25-33/h3-9,11,13,15-25,27-29,38-39,49H,10,12,14,26H2,1-2H3,(H,52,53,54).
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 727.98 g/mol, XLogP of 12.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-6-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-6-hexacyclo[11.9.0.03,11.04,9.014,19.020,22]docosa-1(13),2,4(9),5,7,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 137420482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).