2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole

C122H76N4S4 — CID 159437796

IUPAC2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)nc2c1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c4ccccc4c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c23)cc1
InChIInChI=1S/C64H38N2S2.C58H38N2S2/c1-3-17-41(18-4-1)55-49-23-11-12-24-50(49)56(42-19-5-2-6-20-42)60-58(44-29-33-46(34-30-44)64-66-62-48-22-10-8-16-40(48)36-38-54(62)68-64)52-26-14-13-25-51(52)57(59(55)60)43-27-31-45(32-28-43)63-65-61-47-21-9-7-15-39(47)35-37-53(61)67-63;1-35-22-32-49-48(33-35)60-58(61-49)42-29-25-40(26-30-42)54-46-20-12-11-19-45(46)53(39-23-27-41(28-24-39)57-59-47-31-21-36(2)34-50(47)62-57)55-51(37-13-5-3-6-14-37)43-17-9-10-18-44(43)52(56(54)55)38-15-7-4-8-16-38/h1-38H;3-34H,1-2H3
InChIKeyLRUGYXQOJATKMW-UHFFFAOYSA-N
MW1726.25 g/mol
LogP35.66
Rot. Bonds12

About 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole

2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole (PubChem CID 159437796) has the molecular formula C122H76N4S4 and a molecular weight of 1726.25 g/mol. Its IUPAC name is 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
PubChem CID159437796
Molecular FormulaC122H76N4S4
Molecular Weight1726.25 g/mol
Exact Mass1724.50
IUPAC Name2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)nc2c1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c4ccccc4c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c23)cc1
InChIInChI=1S/C64H38N2S2.C58H38N2S2/c1-3-17-41(18-4-1)55-49-23-11-12-24-50(49)56(42-19-5-2-6-20-42)60-58(44-29-33-46(34-30-44)64-66-62-48-22-10-8-16-40(48)36-38-54(62)68-64)52-26-14-13-25-51(52)57(59(55)60)43-27-31-45(32-28-43)63-65-61-47-21-9-7-15-39(47)35-37-53(61)67-63;1-35-22-32-49-48(33-35)60-58(61-49)42-29-25-40(26-30-42)54-46-20-12-11-19-45(46)53(39-23-27-41(28-24-39)57-59-47-31-21-36(2)34-50(47)62-57)55-51(37-13-5-3-6-14-37)43-17-9-10-18-44(43)52(56(54)55)38-15-7-4-8-16-38/h1-38H;3-34H,1-2H3
InChIKeyLRUGYXQOJATKMW-UHFFFAOYSA-N
XLogP35.66
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.25
LogP ≤ 535.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole (CID 159437796) is 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole is Cc1ccc2sc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)nc2c1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c4ccccc4c(-c4ccc(-c5nc6c(ccc7ccccc76)s5)cc4)c23)cc1.
What is the InChIKey of 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole?
The InChIKey is LRUGYXQOJATKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N2S2.C58H38N2S2/c1-3-17-41(18-4-1)55-49-23-11-12-24-50(49)56(42-19-5-2-6-20-42)60-58(44-29-33-46(34-30-44)64-66-62-48-22-10-8-16-40(48)36-38-54(62)68-64)52-26-14-13-25-51(52)57(59(55)60)43-27-31-45(32-28-43)63-65-61-47-21-9-7-15-39(47)35-37-53(61)67-63;1-35-22-32-49-48(33-35)60-58(61-49)42-29-25-40(26-30-42)54-46-20-12-11-19-45(46)53(39-23-27-41(28-24-39)57-59-47-31-21-36(2)34-50(47)62-57)55-51(37-13-5-3-6-14-37)43-17-9-10-18-44(43)52(56(54)55)38-15-7-4-8-16-38/h1-38H;3-34H,1-2H3.
What are the key properties of 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole?
2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole has a molecular weight of 1726.25 g/mol, XLogP of 35.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-(4-benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 159437796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).