3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C55H36S — CID 130186013

IUPAC3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(sc4cc5cc(-c6cccc(-c7c8ccccc8c(-c8cccc9ccccc89)c8ccccc78)c6)ccc5cc43)c21
InChIInChI=1S/C55H36S/c1-55(2)49-24-10-9-18-40(49)46-27-28-47-48-31-36-26-25-35(30-38(36)32-50(48)56-54(47)53(46)55)34-15-11-16-37(29-34)51-42-19-5-7-21-44(42)52(45-22-8-6-20-43(45)51)41-23-12-14-33-13-3-4-17-39(33)41/h3-32H,1-2H3
InChIKeyFEBDWEJXJYLIIY-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 130186013) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID130186013
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(sc4cc5cc(-c6cccc(-c7c8ccccc8c(-c8cccc9ccccc89)c8ccccc78)c6)ccc5cc43)c21
InChIInChI=1S/C55H36S/c1-55(2)49-24-10-9-18-40(49)46-27-28-47-48-31-36-26-25-35(30-38(36)32-50(48)56-54(47)53(46)55)34-15-11-16-37(29-34)51-42-19-5-7-21-44(42)52(45-22-8-6-20-43(45)51)41-23-12-14-33-13-3-4-17-39(33)41/h3-32H,1-2H3
InChIKeyFEBDWEJXJYLIIY-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189943
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
CID 130186080
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130191064
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189691
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
9,10-bis(9,9-dimethylfluoren-2-yl)anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;11,11-dimethyl-9-(10-phenylanthracen-9-yl)benzo[a]fluorene
CID 160962902
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189757
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
3,3-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130189750
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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 130213425
9-(9,9-dimethylfluoren-2-yl)-10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 161365610

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 130186013) is 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is CC1(C)c2ccccc2-c2ccc3c(sc4cc5cc(-c6cccc(-c7c8ccccc8c(-c8cccc9ccccc89)c8ccccc78)c6)ccc5cc43)c21.
What is the InChIKey of 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is FEBDWEJXJYLIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)49-24-10-9-18-40(49)46-27-28-47-48-31-36-26-25-35(30-38(36)32-50(48)56-54(47)53(46)55)34-15-11-16-37(29-34)51-42-19-5-7-21-44(42)52(45-22-8-6-20-43(45)51)41-23-12-14-33-13-3-4-17-39(33)41/h3-32H,1-2H3.
What are the key properties of 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 728.96 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130186013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).