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

C49H32S — CID 130189691

IUPAC15,15-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
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2-c2ccc3c(sc4ccc5ccccc5c43)c21
InChIInChI=1S/C49H32S/c1-49(2)42-28-31(22-24-34(42)40-25-26-41-46-33-16-6-4-13-30(33)23-27-43(46)50-48(41)47(40)49)44-36-17-7-9-19-38(36)45(39-20-10-8-18-37(39)44)35-21-11-14-29-12-3-5-15-32(29)35/h3-28H,1-2H3
InChIKeyTWQKVDCSSHPHRA-UHFFFAOYSA-N
MW652.86 g/mol
LogP14.31
Rot. Bonds2

About 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

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 (PubChem CID 130189691) has the molecular formula C49H32S and a molecular weight of 652.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,15-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
PubChem CID130189691
Molecular FormulaC49H32S
Molecular Weight652.86 g/mol
Exact Mass652.22
IUPAC Name15,15-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
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2-c2ccc3c(sc4ccc5ccccc5c43)c21
InChIInChI=1S/C49H32S/c1-49(2)42-28-31(22-24-34(42)40-25-26-41-46-33-16-6-4-13-30(33)23-27-43(46)50-48(41)47(40)49)44-36-17-7-9-19-38(36)45(39-20-10-8-18-37(39)44)35-21-11-14-29-12-3-5-15-32(29)35/h3-28H,1-2H3
InChIKeyTWQKVDCSSHPHRA-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
9,9-dimethyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene;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;16,16-dimethyl-19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 160751828
3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130189871
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
9,9-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189917
11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230
9,9-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189791
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
14,14-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130189679
11-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,3-dimethyl-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 130190039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2-c2ccc3c(sc4ccc5ccccc5c43)c21.
What is the InChIKey of 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?
The InChIKey is TWQKVDCSSHPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32S/c1-49(2)42-28-31(22-24-34(42)40-25-26-41-46-33-16-6-4-13-30(33)23-27-43(46)50-48(41)47(40)49)44-36-17-7-9-19-38(36)45(39-20-10-8-18-37(39)44)35-21-11-14-29-12-3-5-15-32(29)35/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 652.86 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130189691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).