6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene

C48H34S2 — CID 130212932

IUPAC6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESC=C/C=C\C(=C)c1ccc(-c2ccccccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)sc3ccccc37)c3c2=CCCC=3)cc1
InChIInChI=1S/C48H34S2/c1-3-4-13-31(2)32-20-22-33(23-21-32)37-14-7-5-6-8-15-38(40-17-10-9-16-39(37)40)34-24-25-46-43(26-34)44-28-36-29-47-42(27-35(36)30-48(44)50-46)41-18-11-12-19-45(41)49-47/h3-8,11-30H,1-2,9-10H2/b7-5-,8-6-,13-4-,37-14+,38-15+
InChIKeyFSNGRPJBDZSRSY-IKOKRLDASA-N
MW674.93 g/mol
LogP13.14
Rot. Bonds5

About 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene

6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130212932) has the molecular formula C48H34S2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID130212932
Molecular FormulaC48H34S2
Molecular Weight674.93 g/mol
Exact Mass674.21
IUPAC Name6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESC=C/C=C\C(=C)c1ccc(-c2ccccccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)sc3ccccc37)c3c2=CCCC=3)cc1
InChIInChI=1S/C48H34S2/c1-3-4-13-31(2)32-20-22-33(23-21-32)37-14-7-5-6-8-15-38(40-17-10-9-16-39(37)40)34-24-25-46-43(26-34)44-28-36-29-47-42(27-35(36)30-48(44)50-46)41-18-11-12-19-45(41)49-47/h3-8,11-30H,1-2,9-10H2/b7-5-,8-6-,13-4-,37-14+,38-15+
InChIKeyFSNGRPJBDZSRSY-IKOKRLDASA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213994
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 167057938
2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428982
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
(5Z)-5-[2-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]benzo[10]annulen-12-yl]naphthalen-1-yl]prop-2-enylidene]-6-methylidene-7,20-dithiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
CID 130213972
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686

Frequently Asked Questions

What is the IUPAC name of 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130212932) is 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene is C=C/C=C\C(=C)c1ccc(-c2ccccccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)sc3ccccc37)c3c2=CCCC=3)cc1.
What is the InChIKey of 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is FSNGRPJBDZSRSY-IKOKRLDASA-N. The full InChI is InChI=1S/C48H34S2/c1-3-4-13-31(2)32-20-22-33(23-21-32)37-14-7-5-6-8-15-38(40-17-10-9-16-39(37)40)34-24-25-46-43(26-34)44-28-36-29-47-42(27-35(36)30-48(44)50-46)41-18-11-12-19-45(41)49-47/h3-8,11-30H,1-2,9-10H2/b7-5-,8-6-,13-4-,37-14+,38-15+.
What are the key properties of 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?
6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 674.93 g/mol, XLogP of 13.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130212932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).