4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

C54H32S — CID 130188954

IUPAC4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4c5ccc6ccccc6c5sc4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C54H32S/c1-3-18-38-33(13-1)15-12-26-42(38)51-46-24-9-7-22-44(46)50(45-23-8-10-25-47(45)51)37-17-11-16-35(31-37)36-28-29-41-40-20-5-6-21-43(40)52-48-30-27-34-14-2-4-19-39(34)53(48)55-54(52)49(41)32-36/h1-32H
InChIKeyQTEKSMXHCWUUGM-UHFFFAOYSA-N
MW712.92 g/mol
LogP15.97
Rot. Bonds3

About 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 130188954) has the molecular formula C54H32S and a molecular weight of 712.92 g/mol. Its IUPAC name is 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID130188954
Molecular FormulaC54H32S
Molecular Weight712.92 g/mol
Exact Mass712.22
IUPAC Name4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4c5ccc6ccccc6c5sc4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C54H32S/c1-3-18-38-33(13-1)15-12-26-42(38)51-46-24-9-7-22-44(46)50(45-23-8-10-25-47(45)51)37-17-11-16-35(31-37)36-28-29-41-40-20-5-6-21-43(40)52-48-30-27-34-14-2-4-19-39(34)53(48)55-54(52)49(41)32-36/h1-32H
InChIKeyQTEKSMXHCWUUGM-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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;4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene;4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene;23-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 159605871
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188999
9-naphthalen-1-yl-10-[3-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
CID 168786914
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
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
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615
9-naphthalen-1-yl-10-(3-phenanthren-2-ylphenyl)anthracene
CID 58194236
10-naphthalen-1-yl-2-phenyl-9-(3-phenylphenyl)anthracene
CID 58323039
4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130188936
18-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 160996213

Frequently Asked Questions

What is the IUPAC name of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (CID 130188954) is 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is c1cc(-c2ccc3c4ccccc4c4c5ccc6ccccc6c5sc4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.
What is the InChIKey of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is QTEKSMXHCWUUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S/c1-3-18-38-33(13-1)15-12-26-42(38)51-46-24-9-7-22-44(46)50(45-23-8-10-25-47(45)51)37-17-11-16-35(31-37)36-28-29-41-40-20-5-6-21-43(40)52-48-30-27-34-14-2-4-19-39(34)53(48)55-54(52)49(41)32-36/h1-32H.
What are the key properties of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 712.92 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 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 130188954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).