2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran

C86H52OS — CID 135216213

IUPAC2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
SMILESC1=c2ccc(-c3cccc4c3ccc3c5cc(-c6cccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)c6)ccc5sc43)cc2=CC2Oc3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3C12
InChIInChI=1S/C86H52OS/c1-2-17-53(18-3-1)82-65-22-6-8-24-67(65)83(68-25-9-7-23-66(68)82)58-20-14-19-54(44-58)55-39-43-81-78(47-55)74-41-40-64-63(30-15-31-73(64)86(74)88-81)57-36-35-56-46-77-76-49-60(38-42-79(76)87-80(77)50-61(56)45-57)85-71-28-12-10-26-69(71)84(70-27-11-13-29-72(70)85)59-37-34-52-33-32-51-16-4-5-21-62(51)75(52)48-59/h1-50,77,80H
InChIKeyFHALXMPLKJZOHQ-UHFFFAOYSA-N
MW1133.43 g/mol
LogP22.25
Rot. Bonds6

About 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran

2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran (PubChem CID 135216213) has the molecular formula C86H52OS and a molecular weight of 1133.43 g/mol. Its IUPAC name is 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
PubChem CID135216213
Molecular FormulaC86H52OS
Molecular Weight1133.43 g/mol
Exact Mass1132.37
IUPAC Name2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
SMILESC1=c2ccc(-c3cccc4c3ccc3c5cc(-c6cccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)c6)ccc5sc43)cc2=CC2Oc3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3C12
InChIInChI=1S/C86H52OS/c1-2-17-53(18-3-1)82-65-22-6-8-24-67(65)83(68-25-9-7-23-66(68)82)58-20-14-19-54(44-58)55-39-43-81-78(47-55)74-41-40-64-63(30-15-31-73(64)86(74)88-81)57-36-35-56-46-77-76-49-60(38-42-79(76)87-80(77)50-61(56)45-57)85-71-28-12-10-26-69(71)84(70-27-11-13-29-72(70)85)59-37-34-52-33-32-51-16-4-5-21-62(51)75(52)48-59/h1-50,77,80H
InChIKeyFHALXMPLKJZOHQ-UHFFFAOYSA-N
XLogP22.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.43
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran with MolForge

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Related Compounds

8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159959576
17-[3-[10-(3-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;17-[3-(10-phenylanthracen-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;17-[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
CID 161128165
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
18-[3-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213026
5-[3-(10-phenylanthracen-9-yl)phenyl]-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 130190837
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 160745128
2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166953265

Frequently Asked Questions

What is the IUPAC name of 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The IUPAC name of 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran (CID 135216213) is 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran is C1=c2ccc(-c3cccc4c3ccc3c5cc(-c6cccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)c6)ccc5sc43)cc2=CC2Oc3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3C12.
What is the InChIKey of 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The InChIKey is FHALXMPLKJZOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52OS/c1-2-17-53(18-3-1)82-65-22-6-8-24-67(65)83(68-25-9-7-23-66(68)82)58-20-14-19-54(44-58)55-39-43-81-78(47-55)74-41-40-64-63(30-15-31-73(64)86(74)88-81)57-36-35-56-46-77-76-49-60(38-42-79(76)87-80(77)50-61(56)45-57)85-71-28-12-10-26-69(71)84(70-27-11-13-29-72(70)85)59-37-34-52-33-32-51-16-4-5-21-62(51)75(52)48-59/h1-50,77,80H.
What are the key properties of 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran has a molecular weight of 1133.43 g/mol, XLogP of 22.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-phenanthren-3-ylanthracen-9-yl)-8-[8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-4-yl]-5a,11a-dihydronaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 135216213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).