11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

C49H38S — CID 130212036

IUPAC11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESC=Cc1ccccc1C(=C)C1=c2\cccc\c2=C(c2cc3c(ccc4c5ccccc5sc34)c3c2C(C)(C)c2ccccc2-3)\C=C/CC/C=C\1
InChIInChI=1S/C49H38S/c1-5-32-18-10-11-19-33(32)31(2)34-20-8-6-7-9-21-37(36-23-13-12-22-35(34)36)42-30-43-39(28-29-40-38-24-15-17-27-45(38)50-48(40)43)46-41-25-14-16-26-44(41)49(3,4)47(42)46/h5,8-30H,1-2,6-7H2,3-4H3/b20-8-,21-9-,35-34+,37-36+
InChIKeyGEEZGDUIWCUEOI-CMJKUNQZSA-N
MW658.91 g/mol
LogP12.13
Rot. Bonds4

About 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (PubChem CID 130212036) has the molecular formula C49H38S and a molecular weight of 658.91 g/mol. Its IUPAC name is 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
PubChem CID130212036
Molecular FormulaC49H38S
Molecular Weight658.91 g/mol
Exact Mass658.27
IUPAC Name11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESC=Cc1ccccc1C(=C)C1=c2\cccc\c2=C(c2cc3c(ccc4c5ccccc5sc34)c3c2C(C)(C)c2ccccc2-3)\C=C/CC/C=C\1
InChIInChI=1S/C49H38S/c1-5-32-18-10-11-19-33(32)31(2)34-20-8-6-7-9-21-37(36-23-13-12-22-35(34)36)42-30-43-39(28-29-40-38-24-15-17-27-45(38)50-48(40)43)46-41-25-14-16-26-44(41)49(3,4)47(42)46/h5,8-30H,1-2,6-7H2,3-4H3/b20-8-,21-9-,35-34+,37-36+
InChIKeyGEEZGDUIWCUEOI-CMJKUNQZSA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

9,9-dimethyl-11-[(10E,12E)-12-naphthalen-2-yl-8,9-dihydrobenzo[10]annulen-5-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 163681863
11-[6-[(5E,6E)-2,3-bis(ethenyl)-5,6-di(ethylidene)-4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl]naphthalen-2-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213422
9,9-dimethyl-11-[10-(6-phenylnaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704420
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
9,9-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704355
11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 163720994
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130214056
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]dibenzothiophene
CID 121287741
CID 174080858
CID 174080858
10-(9,9-dimethylfluoren-1-yl)-9-(9,9-dimethylfluoren-3-yl)-2-methylanthracene;1-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]dibenzothiophene;4-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 162210199
4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene
CID 144531089
15,15-dimethyl-19-[4-(10-phenylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130212177

Frequently Asked Questions

What is the IUPAC name of 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The IUPAC name of 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (CID 130212036) is 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The canonical SMILES for 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is C=Cc1ccccc1C(=C)C1=c2\cccc\c2=C(c2cc3c(ccc4c5ccccc5sc34)c3c2C(C)(C)c2ccccc2-3)\C=C/CC/C=C\1.
What is the InChIKey of 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The InChIKey is GEEZGDUIWCUEOI-CMJKUNQZSA-N. The full InChI is InChI=1S/C49H38S/c1-5-32-18-10-11-19-33(32)31(2)34-20-8-6-7-9-21-37(36-23-13-12-22-35(34)36)42-30-43-39(28-29-40-38-24-15-17-27-45(38)50-48(40)43)46-41-25-14-16-26-44(41)49(3,4)47(42)46/h5,8-30H,1-2,6-7H2,3-4H3/b20-8-,21-9-,35-34+,37-36+.
What are the key properties of 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 658.91 g/mol, XLogP of 12.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130212036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).