7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C64H49FN4O3S — CID 155445422

IUPAC7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(OCC(C)C)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C64H49FN4O3S/c1-40(2)39-72-54-32-26-51(27-33-54)69-59-35-19-47(38-58(59)61-55-8-6-5-7-46(55)37-57(64(61)69)45-9-20-48(65)21-10-45)56-34-36-60(63-62(56)66-73-67-63)68(49-22-11-41(12-23-49)43-15-28-52(70-3)29-16-43)50-24-13-42(14-25-50)44-17-30-53(71-4)31-18-44/h5-38,40H,39H2,1-4H3
InChIKeyIUHGWBIGERLOPA-UHFFFAOYSA-N
MW973.19 g/mol
LogP17.27
Rot. Bonds13

About 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 155445422) has the molecular formula C64H49FN4O3S and a molecular weight of 973.19 g/mol. Its IUPAC name is 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID155445422
Molecular FormulaC64H49FN4O3S
Molecular Weight973.19 g/mol
Exact Mass972.35
IUPAC Name7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(OCC(C)C)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C64H49FN4O3S/c1-40(2)39-72-54-32-26-51(27-33-54)69-59-35-19-47(38-58(59)61-55-8-6-5-7-46(55)37-57(64(61)69)45-9-20-48(65)21-10-45)56-34-36-60(63-62(56)66-73-67-63)68(49-22-11-41(12-23-49)43-15-28-52(70-3)29-16-43)50-24-13-42(14-25-50)44-17-30-53(71-4)31-18-44/h5-38,40H,39H2,1-4H3
InChIKeyIUHGWBIGERLOPA-UHFFFAOYSA-N
XLogP17.27
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.19
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 155445422) is 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(OCC(C)C)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is IUHGWBIGERLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49FN4O3S/c1-40(2)39-72-54-32-26-51(27-33-54)69-59-35-19-47(38-58(59)61-55-8-6-5-7-46(55)37-57(64(61)69)45-9-20-48(65)21-10-45)56-34-36-60(63-62(56)66-73-67-63)68(49-22-11-41(12-23-49)43-15-28-52(70-3)29-16-43)50-24-13-42(14-25-50)44-17-30-53(71-4)31-18-44/h5-38,40H,39H2,1-4H3.
What are the key properties of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 973.19 g/mol, XLogP of 17.27, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155445422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).