19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

C48H28S2 — CID 130190851

IUPAC19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)sc4cc6c(cc45)sc4ccc5ccccc5c46)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28S2/c1-2-12-30(13-3-1)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)33-15-10-14-31(25-33)32-21-23-35-40-27-45-41(28-44(40)50-43(35)26-32)48-34-16-5-4-11-29(34)22-24-42(48)49-45/h1-28H
InChIKeyMFMQLNUTPDBCFE-UHFFFAOYSA-N
MW668.89 g/mol
LogP14.88
Rot. Bonds3

About 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (PubChem CID 130190851) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
PubChem CID130190851
Molecular FormulaC48H28S2
Molecular Weight668.89 g/mol
Exact Mass668.16
IUPAC Name19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)sc4cc6c(cc45)sc4ccc5ccccc5c46)c3)c3ccccc23)cc1
InChIInChI=1S/C48H28S2/c1-2-12-30(13-3-1)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)33-15-10-14-31(25-33)32-21-23-35-40-27-45-41(28-44(40)50-43(35)26-32)48-34-16-5-4-11-29(34)22-24-42(48)49-45/h1-28H
InChIKeyMFMQLNUTPDBCFE-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene with MolForge

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Related Compounds

10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927
20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene
CID 130190960
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
5-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[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
CID 130190837
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[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 130190952
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159959576
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dithiahexacyclo[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;7-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-3,14-dithiahexacyclo[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;18-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene;20-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 157075152

Frequently Asked Questions

What is the IUPAC name of 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The IUPAC name of 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (CID 130190851) is 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The canonical SMILES for 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)sc4cc6c(cc45)sc4ccc5ccccc5c46)c3)c3ccccc23)cc1.
What is the InChIKey of 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The InChIKey is MFMQLNUTPDBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-12-30(13-3-1)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)33-15-10-14-31(25-33)32-21-23-35-40-27-45-41(28-44(40)50-43(35)26-32)48-34-16-5-4-11-29(34)22-24-42(48)49-45/h1-28H.
What are the key properties of 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130190851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).