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

C44H32S — CID 170093210

IUPAC6-[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
SMILESCCCCc1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5cccc6sc7cccc4c7c56)c4ccccc34)c2)cc1
InChIInChI=1S/C44H32S/c1-2-3-11-28-22-24-29(25-23-28)30-12-8-13-31(26-30)41-33-15-4-6-17-35(33)43(36-18-7-5-16-34(36)41)38-27-32-14-9-20-39-42(32)44-37(38)19-10-21-40(44)45-39/h4-10,12-27H,2-3,11H2,1H3
InChIKeyLFATXAIADAWMBU-UHFFFAOYSA-N
MW592.81 g/mol
LogP13.30
Rot. Bonds6

About 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

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 (PubChem CID 170093210) has the molecular formula C44H32S and a molecular weight of 592.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170093210
Molecular FormulaC44H32S
Molecular Weight592.81 g/mol
Exact Mass592.22
IUPAC Name6-[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
SMILESCCCCc1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5cccc6sc7cccc4c7c56)c4ccccc34)c2)cc1
InChIInChI=1S/C44H32S/c1-2-3-11-28-22-24-29(25-23-28)30-12-8-13-31(26-30)41-33-15-4-6-17-35(33)43(36-18-7-5-16-34(36)41)38-27-32-14-9-20-39-42(32)44-37(38)19-10-21-40(44)45-39/h4-10,12-27H,2-3,11H2,1H3
InChIKeyLFATXAIADAWMBU-UHFFFAOYSA-N
XLogP13.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 513.30
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

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
1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 166990982
3-anthracen-9-yl-9-dibenzothiophen-3-ylcarbazole;3-(4-butylphenyl)-9-dibenzothiophen-3-yl-6-phenylcarbazole;9-dibenzothiophen-3-yl-3,6-diphenylcarbazole;9-dibenzothiophen-3-yl-3-naphthalen-1-ylcarbazole;9-dibenzothiophen-3-yl-3-(3-phenylphenyl)carbazole
CID 157330841
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500
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
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
5-[10-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]anthracen-9-yl]benzo[c]phenanthrene
CID 123600813
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-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(-c2cccc(-c3c4ccccc4c(-c4cc5cccc6sc7cccc4c7c56)c4ccccc34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is LFATXAIADAWMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32S/c1-2-3-11-28-22-24-29(25-23-28)30-12-8-13-31(26-30)41-33-15-4-6-17-35(33)43(36-18-7-5-16-34(36)41)38-27-32-14-9-20-39-42(32)44-37(38)19-10-21-40(44)45-39/h4-10,12-27H,2-3,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 592.81 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170093210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).