19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

C48H28S — CID 153472147

IUPAC19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6c7ccccc7c7ccccc7c6c45)c4ccccc34)cccc2c1
InChIInChI=1S/C48H28S/c1-2-14-31-29(12-1)13-11-23-35(31)46-39-21-9-7-19-37(39)45(38-20-8-10-22-40(38)46)30-24-25-42-44(28-30)49-43-27-26-41-34-17-4-3-15-32(34)33-16-5-6-18-36(33)47(41)48(42)43/h1-28H
InChIKeyJENCFLSVZVEQFL-UHFFFAOYSA-N
MW636.82 g/mol
LogP14.31
Rot. Bonds2

About 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (PubChem CID 153472147) has the molecular formula C48H28S and a molecular weight of 636.82 g/mol. Its IUPAC name is 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.

Molecular Properties

Compound Name19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
PubChem CID153472147
Molecular FormulaC48H28S
Molecular Weight636.82 g/mol
Exact Mass636.19
IUPAC Name19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6c7ccccc7c7ccccc7c6c45)c4ccccc34)cccc2c1
InChIInChI=1S/C48H28S/c1-2-14-31-29(12-1)13-11-23-35(31)46-39-21-9-7-19-37(39)45(38-20-8-10-22-40(38)46)30-24-25-42-44(28-30)49-43-27-26-41-34-17-4-3-15-32(34)33-16-5-6-18-36(33)47(41)48(42)43/h1-28H
InChIKeyJENCFLSVZVEQFL-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene with MolForge

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Related Compounds

6-(10-naphthalen-1-ylanthracen-9-yl)-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 122427237
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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 122427490
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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
CID 130190996
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176745707
8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole
CID 176744379
19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472088
17-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130186398
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122427284
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 130213049
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130189031

Frequently Asked Questions

What is the IUPAC name of 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The IUPAC name of 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (CID 153472147) is 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.
What is the SMILES notation for 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The canonical SMILES for 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6c7ccccc7c7ccccc7c6c45)c4ccccc34)cccc2c1.
What is the InChIKey of 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The InChIKey is JENCFLSVZVEQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S/c1-2-14-31-29(12-1)13-11-23-35(31)46-39-21-9-7-19-37(39)45(38-20-8-10-22-40(38)46)30-24-25-42-44(28-30)49-43-27-26-41-34-17-4-3-15-32(34)33-16-5-6-18-36(33)47(41)48(42)43/h1-28H.
What are the key properties of 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene has a molecular weight of 636.82 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 19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is sourced from PubChem (CID 153472147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).