2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene

C76H44S2Se — CID 161492275

IUPAC2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2ccc3sc4ccc(-c5c6ccccc6c(-c6ccc7c(c6)[se]c6ccc(-c8c9ccccc9c(-c9ccc%10sc%11ccc(-c%12ccccc%12)cc%11c%10c9)c9ccccc89)cc67)c6ccccc56)cc4c3c2)cc1
InChIInChI=1S/C76H44S2Se/c1-3-15-45(16-4-1)47-28-34-67-62(39-47)64-41-49(30-36-69(64)77-67)73-54-19-7-9-21-56(54)75(57-22-10-8-20-55(57)73)51-32-38-71-66(43-51)53-33-27-52(44-72(53)79-71)76-60-25-13-11-23-58(60)74(59-24-12-14-26-61(59)76)50-31-37-70-65(42-50)63-40-48(29-35-68(63)78-70)46-17-5-2-6-18-46/h1-44H
InChIKeyVLSHKQRXPRAYPR-UHFFFAOYSA-N
MW1100.28 g/mol
LogP22.40
Rot. Bonds6

About 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene

2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene (PubChem CID 161492275) has the molecular formula C76H44S2Se and a molecular weight of 1100.28 g/mol. Its IUPAC name is 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene
PubChem CID161492275
Molecular FormulaC76H44S2Se
Molecular Weight1100.28 g/mol
Exact Mass1100.20
IUPAC Name2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2ccc3sc4ccc(-c5c6ccccc6c(-c6ccc7c(c6)[se]c6ccc(-c8c9ccccc9c(-c9ccc%10sc%11ccc(-c%12ccccc%12)cc%11c%10c9)c9ccccc89)cc67)c6ccccc56)cc4c3c2)cc1
InChIInChI=1S/C76H44S2Se/c1-3-15-45(16-4-1)47-28-34-67-62(39-47)64-41-49(30-36-69(64)77-67)73-54-19-7-9-21-56(54)75(57-22-10-8-20-55(57)73)51-32-38-71-66(43-51)53-33-27-52(44-72(53)79-71)76-60-25-13-11-23-58(60)74(59-24-12-14-26-61(59)76)50-31-37-70-65(42-50)63-40-48(29-35-68(63)78-70)46-17-5-2-6-18-46/h1-44H
InChIKeyVLSHKQRXPRAYPR-UHFFFAOYSA-N
XLogP22.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.28
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-8-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-3-yl]anthracen-9-yl]dibenzofuran
CID 158817057
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
CID 161388105
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
CID 159766777
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
CID 162423877
2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan
CID 159161973
3-[8-(3-dibenzothiophen-2-ylphenyl)dibenzoselenophen-2-yl]-9-phenylcarbazole
CID 153475508
6-[10-(6-phenylnaphthalen-2-yl)anthracen-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 122426398
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene?
The IUPAC name of 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene (CID 161492275) is 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene is c1ccc(-c2ccc3sc4ccc(-c5c6ccccc6c(-c6ccc7c(c6)[se]c6ccc(-c8c9ccccc9c(-c9ccc%10sc%11ccc(-c%12ccccc%12)cc%11c%10c9)c9ccccc89)cc67)c6ccccc56)cc4c3c2)cc1.
What is the InChIKey of 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene?
The InChIKey is VLSHKQRXPRAYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44S2Se/c1-3-15-45(16-4-1)47-28-34-67-62(39-47)64-41-49(30-36-69(64)77-67)73-54-19-7-9-21-56(54)75(57-22-10-8-20-55(57)73)51-32-38-71-66(43-51)53-33-27-52(44-72(53)79-71)76-60-25-13-11-23-58(60)74(59-24-12-14-26-61(59)76)50-31-37-70-65(42-50)63-40-48(29-35-68(63)78-70)46-17-5-2-6-18-46/h1-44H.
What are the key properties of 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene?
2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene has a molecular weight of 1100.28 g/mol, XLogP of 22.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 161492275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).