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

C55H38S — CID 164704420

IUPAC9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(-c1c3c(c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc14)=CCCC=3)cc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C55H38S/c1-55(2)48-22-12-10-21-45(48)52-43-28-29-44-38-16-11-13-23-49(38)56-54(44)46(43)32-47(53(52)55)51-41-19-8-6-17-39(41)50(40-18-7-9-20-42(40)51)37-27-26-35-30-34(24-25-36(35)31-37)33-14-4-3-5-15-33/h3-6,8,10-32H,7,9H2,1-2H3
InChIKeyXYAPEKQELMCGMV-UHFFFAOYSA-N
MW730.98 g/mol
LogP14.18
Rot. Bonds3

About 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

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 (PubChem CID 164704420) has the molecular formula C55H38S and a molecular weight of 730.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID164704420
Molecular FormulaC55H38S
Molecular Weight730.98 g/mol
Exact Mass730.27
IUPAC Name9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(-c1c3c(c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc14)=CCCC=3)cc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C55H38S/c1-55(2)48-22-12-10-21-45(48)52-43-28-29-44-38-16-11-13-23-49(38)56-54(44)46(43)32-47(53(52)55)51-41-19-8-6-17-39(41)50(40-18-7-9-20-42(40)51)37-27-26-35-30-34(24-25-36(35)31-37)33-14-4-3-5-15-33/h3-6,8,10-32H,7,9H2,1-2H3
InChIKeyXYAPEKQELMCGMV-UHFFFAOYSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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
23,23-dimethyl-19-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-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 164704393
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 130226253
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
22,22-dimethyl-18-[4-(10-naphthalen-2-yl-2,3-dihydroanthracen-9-yl)phenyl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 163494516
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
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
24,24-dimethyl-20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130213367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c(-c1c3c(c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc14)=CCCC=3)cc1c2ccc2c3ccccc3sc12.
What is the InChIKey of 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?
The InChIKey is XYAPEKQELMCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38S/c1-55(2)48-22-12-10-21-45(48)52-43-28-29-44-38-16-11-13-23-49(38)56-54(44)46(43)32-47(53(52)55)51-41-19-8-6-17-39(41)50(40-18-7-9-20-42(40)51)37-27-26-35-30-34(24-25-36(35)31-37)33-14-4-3-5-15-33/h3-6,8,10-32H,7,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 730.98 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164704420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).