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

C49H36S — CID 163681863

IUPAC9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc4ccccc4c3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C49H36S/c1-49(2)44-23-13-11-22-41(44)46-39-27-28-40-38-21-12-14-24-45(38)50-48(40)43(39)30-42(47(46)49)37-18-6-4-3-5-17-34(35-19-9-10-20-36(35)37)33-26-25-31-15-7-8-16-32(31)29-33/h5-30H,3-4H2,1-2H3/b17-5+,18-6?,35-34+,37-36?
InChIKeyVPGPHRYDXWOKTB-KOURFMAFSA-N
MW656.89 g/mol
LogP11.97
Rot. Bonds2

About 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

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 (PubChem CID 163681863) has the molecular formula C49H36S and a molecular weight of 656.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID163681863
Molecular FormulaC49H36S
Molecular Weight656.89 g/mol
Exact Mass656.25
IUPAC Name9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc4ccccc4c3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C49H36S/c1-49(2)44-23-13-11-22-41(44)46-39-27-28-40-38-21-12-14-24-45(38)50-48(40)43(39)30-42(47(46)49)37-18-6-4-3-5-17-34(35-19-9-10-20-36(35)37)33-26-25-31-15-7-8-16-32(31)29-33/h5-30H,3-4H2,1-2H3/b17-5+,18-6?,35-34+,37-36?
InChIKeyVPGPHRYDXWOKTB-KOURFMAFSA-N
XLogP11.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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-[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
9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 130189861
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
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 167022334
23,23-dimethyl-19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 167022397
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-4-amine
CID 172544925
22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130186116
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc4ccccc4c3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3sc12.
What is the InChIKey of 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?
The InChIKey is VPGPHRYDXWOKTB-KOURFMAFSA-N. The full InChI is InChI=1S/C49H36S/c1-49(2)44-23-13-11-22-41(44)46-39-27-28-40-38-21-12-14-24-45(38)50-48(40)43(39)30-42(47(46)49)37-18-6-4-3-5-17-34(35-19-9-10-20-36(35)37)33-26-25-31-15-7-8-16-32(31)29-33/h5-30H,3-4H2,1-2H3/b17-5+,18-6?,35-34+,37-36?.
What are the key properties of 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?
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 has a molecular weight of 656.89 g/mol, XLogP of 11.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163681863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).