17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene

C41H32S — CID 146670216

IUPAC17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
SMILESCC1CC=Cc2c1c(-c1ccc3sc4ccc5c6c(ccc5c4c3c1)CC6)c1ccccc1c2C1=CC2=C(CC1)CC2
InChIInChI=1S/C41H32S/c1-23-5-4-8-34-38(23)40(32-7-3-2-6-31(32)39(34)27-12-10-24-9-11-26(24)21-27)28-15-19-36-35(22-28)41-33-17-14-25-13-16-29(25)30(33)18-20-37(41)42-36/h2-4,6-8,14-15,17-23H,5,9-13,16H2,1H3
InChIKeyQSISWKPUKNRUDU-UHFFFAOYSA-N
MW556.77 g/mol
LogP11.91
Rot. Bonds2

About 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene

17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene (PubChem CID 146670216) has the molecular formula C41H32S and a molecular weight of 556.77 g/mol. Its IUPAC name is 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene.

Molecular Properties

Compound Name17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
PubChem CID146670216
Molecular FormulaC41H32S
Molecular Weight556.77 g/mol
Exact Mass556.22
IUPAC Name17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
SMILESCC1CC=Cc2c1c(-c1ccc3sc4ccc5c6c(ccc5c4c3c1)CC6)c1ccccc1c2C1=CC2=C(CC1)CC2
InChIInChI=1S/C41H32S/c1-23-5-4-8-34-38(23)40(32-7-3-2-6-31(32)39(34)27-12-10-24-9-11-26(24)21-27)28-15-19-36-35(22-28)41-33-17-14-25-13-16-29(25)30(33)18-20-37(41)42-36/h2-4,6-8,14-15,17-23H,5,9-13,16H2,1H3
InChIKeyQSISWKPUKNRUDU-UHFFFAOYSA-N
XLogP11.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene with MolForge

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Related Compounds

4-(4-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine
CID 134321263
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
4-methyl-10-phenyl-3,4-dihydroanthracen-9-amine
CID 166956954
21-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),21-decaene
CID 146993823
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
4-[4-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3,4-dihydroanthracen-9-yl]phenyl]-8-thiatetracyclo[7.7.0.02,7.011,14]hexadeca-1(9),2(7),3,5,10,14-hexaene
CID 146670353
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
19-(10-phenylanthracen-9-yl)-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 155312879
1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene
CID 163639611

Frequently Asked Questions

What is the IUPAC name of 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The IUPAC name of 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene (CID 146670216) is 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene.
What is the SMILES notation for 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The canonical SMILES for 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene is CC1CC=Cc2c1c(-c1ccc3sc4ccc5c6c(ccc5c4c3c1)CC6)c1ccccc1c2C1=CC2=C(CC1)CC2.
What is the InChIKey of 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
The InChIKey is QSISWKPUKNRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32S/c1-23-5-4-8-34-38(23)40(32-7-3-2-6-31(32)39(34)27-12-10-24-9-11-26(24)21-27)28-15-19-36-35(22-28)41-33-17-14-25-13-16-29(25)30(33)18-20-37(41)42-36/h2-4,6-8,14-15,17-23H,5,9-13,16H2,1H3.
What are the key properties of 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene?
17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene has a molecular weight of 556.77 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene is sourced from PubChem (CID 146670216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).