16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C54H32S — CID 135157376

IUPAC16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESc1ccc2cc(-c3ccc4cc5c6c(cccc6c4c3)Sc3cc(-c4c6ccccc6c(-c6cccc7ccccc67)c6ccccc46)ccc3-5)ccc2c1
InChIInChI=1S/C54H32S/c1-2-13-35-29-36(24-23-33(35)11-1)37-25-26-38-31-49-41-28-27-39(32-51(41)55-50-22-10-21-47(54(49)50)48(38)30-37)52-43-16-5-7-18-45(43)53(46-19-8-6-17-44(46)52)42-20-9-14-34-12-3-4-15-40(34)42/h1-32H
InChIKeyQEPIRDNQUMVQGR-UHFFFAOYSA-N
MW712.92 g/mol
LogP15.74
Rot. Bonds3

About 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 135157376) has the molecular formula C54H32S and a molecular weight of 712.92 g/mol. Its IUPAC name is 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID135157376
Molecular FormulaC54H32S
Molecular Weight712.92 g/mol
Exact Mass712.22
IUPAC Name16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESc1ccc2cc(-c3ccc4cc5c6c(cccc6c4c3)Sc3cc(-c4c6ccccc6c(-c6cccc7ccccc67)c6ccccc46)ccc3-5)ccc2c1
InChIInChI=1S/C54H32S/c1-2-13-35-29-36(24-23-33(35)11-1)37-25-26-38-31-49-41-28-27-39(32-51(41)55-50-22-10-21-47(54(49)50)48(38)30-37)52-43-16-5-7-18-45(43)53(46-19-8-6-17-44(46)52)42-20-9-14-34-12-3-4-15-40(34)42/h1-32H
InChIKeyQEPIRDNQUMVQGR-UHFFFAOYSA-N
XLogP15.74
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 ≤ 515.74
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

ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
5-naphthalen-1-yl-16-(4-naphthalen-2-ylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 59182119
9-naphthalen-2-yl-10-phenanthren-2-yl-2,6-diphenylanthracene;9-naphthalen-1-yl-10-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-1-yl-9-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-2-yl-9-phenanthren-2-yl-2-phenylanthracene
CID 161355195
4-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412858
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
9-naphthalen-1-yl-10-naphthalen-2-yl-2,6-diphenylanthracene
CID 123330330
10-naphthalen-1-yl-9-naphthalen-2-yl-2-(4-phenylphenyl)anthracene
CID 59766348
9-naphthalen-1-yl-2-naphthalen-2-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 58323226
10-naphthalen-1-yl-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene
CID 58193908
9-naphthalen-1-yl-2,6-dinaphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 159201170
9-naphthalen-1-yl-10-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene;9-(5-naphthalen-2-ylnaphthalen-1-yl)-10-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene;9-naphthalen-1-yl-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 161455354
methane;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 142384743

Frequently Asked Questions

What is the IUPAC name of 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 135157376) is 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is c1ccc2cc(-c3ccc4cc5c6c(cccc6c4c3)Sc3cc(-c4c6ccccc6c(-c6cccc7ccccc67)c6ccccc46)ccc3-5)ccc2c1.
What is the InChIKey of 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is QEPIRDNQUMVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S/c1-2-13-35-29-36(24-23-33(35)11-1)37-25-26-38-31-49-41-28-27-39(32-51(41)55-50-22-10-21-47(54(49)50)48(38)30-37)52-43-16-5-7-18-45(43)53(46-19-8-6-17-44(46)52)42-20-9-14-34-12-3-4-15-40(34)42/h1-32H.
What are the key properties of 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 712.92 g/mol, XLogP of 15.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 135157376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).