7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine

C86H56F2N6O2S — CID 146250985

IUPAC7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C86H56F2N6O2S/c1-95-69-39-17-55(18-40-69)58-23-46-80-76(49-58)77-50-59(56-19-41-70(96-2)42-20-56)24-47-81(77)92(80)66-33-15-57(16-34-66)71-45-48-82(86-85(71)89-97-90-86)91(64-29-11-53(12-30-64)60-21-43-74-72-7-3-5-9-78(72)93(83(74)51-60)67-35-25-62(87)26-36-67)65-31-13-54(14-32-65)61-22-44-75-73-8-4-6-10-79(73)94(84(75)52-61)68-37-27-63(88)28-38-68/h3-52H,1-2H3
InChIKeyFOTSFAYDMGGGGD-UHFFFAOYSA-N
MW1275.50 g/mol
LogP23.08
Rot. Bonds13

About 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146250985) has the molecular formula C86H56F2N6O2S and a molecular weight of 1275.50 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID146250985
Molecular FormulaC86H56F2N6O2S
Molecular Weight1275.50 g/mol
Exact Mass1274.42
IUPAC Name7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C86H56F2N6O2S/c1-95-69-39-17-55(18-40-69)58-23-46-80-76(49-58)77-50-59(56-19-41-70(96-2)42-20-56)24-47-81(77)92(80)66-33-15-57(16-34-66)71-45-48-82(86-85(71)89-97-90-86)91(64-29-11-53(12-30-64)60-21-43-74-72-7-3-5-9-78(72)93(83(74)51-60)67-35-25-62(87)26-36-67)65-31-13-54(14-32-65)61-22-44-75-73-8-4-6-10-79(73)94(84(75)52-61)68-37-27-63(88)28-38-68/h3-52H,1-2H3
InChIKeyFOTSFAYDMGGGGD-UHFFFAOYSA-N
XLogP23.08
TPSA62.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.50
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146250985) is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc(F)cc7)c6c5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is FOTSFAYDMGGGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56F2N6O2S/c1-95-69-39-17-55(18-40-69)58-23-46-80-76(49-58)77-50-59(56-19-41-70(96-2)42-20-56)24-47-81(77)92(80)66-33-15-57(16-34-66)71-45-48-82(86-85(71)89-97-90-86)91(64-29-11-53(12-30-64)60-21-43-74-72-7-3-5-9-78(72)93(83(74)51-60)67-35-25-62(87)26-36-67)65-31-13-54(14-32-65)61-22-44-75-73-8-4-6-10-79(73)94(84(75)52-61)68-37-27-63(88)28-38-68/h3-52H,1-2H3.
What are the key properties of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?
7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1275.50 g/mol, XLogP of 23.08, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146250985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).