6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C46H28S — CID 177264953

IUPAC6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7sc8cccc5c8c67)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C46H28S/c1-2-10-29(11-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-35-13-4-6-15-37(35)45(38-16-7-5-14-36(38)43)40-28-34-12-8-18-41-44(34)46-39(40)17-9-19-42(46)47-41/h1-28H
InChIKeyTWSVWWHOAFFDIC-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.62
Rot. Bonds4

About 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 177264953) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
PubChem CID177264953
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7sc8cccc5c8c67)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C46H28S/c1-2-10-29(11-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-35-13-4-6-15-37(35)45(38-16-7-5-14-36(38)43)40-28-34-12-8-18-41-44(34)46-39(40)17-9-19-42(46)47-41/h1-28H
InChIKeyTWSVWWHOAFFDIC-UHFFFAOYSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 513.62
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

1-[4-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 177265153
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
6-[10-[3-(4-butylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 170093210
6-[10-(9,9'-spirobi[fluorene]-3-yl)anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712147
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
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
6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712240
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
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531

Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 177264953) is 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7sc8cccc5c8c67)c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is TWSVWWHOAFFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-10-29(11-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-35-13-4-6-15-37(35)45(38-16-7-5-14-36(38)43)40-28-34-12-8-18-41-44(34)46-39(40)17-9-19-42(46)47-41/h1-28H.
What are the key properties of 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 612.80 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 177264953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).