7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C65H53FN4O2S — CID 163860245

IUPAC7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc(N(C3=CCC(c4ccc(OC)cc4)C=C3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(CCC(C)C)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C65H53FN4O2S/c1-41(2)9-10-42-11-26-53(27-12-42)70-60-37-23-49(40-59(60)62-56-8-6-5-7-48(56)39-58(65(62)70)47-13-24-50(66)25-14-47)57-36-38-61(64-63(57)67-73-68-64)69(51-28-15-43(16-29-51)45-19-32-54(71-3)33-20-45)52-30-17-44(18-31-52)46-21-34-55(72-4)35-22-46/h5-8,11-17,19-41,44H,9-10,18H2,1-4H3
InChIKeyPBWDOBXPPOHXOT-UHFFFAOYSA-N
MW973.23 g/mol
LogP17.45
Rot. Bonds13

About 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 163860245) has the molecular formula C65H53FN4O2S and a molecular weight of 973.23 g/mol. Its IUPAC name is 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID163860245
Molecular FormulaC65H53FN4O2S
Molecular Weight973.23 g/mol
Exact Mass972.39
IUPAC Name7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(-c2ccc(N(C3=CCC(c4ccc(OC)cc4)C=C3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(CCC(C)C)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C65H53FN4O2S/c1-41(2)9-10-42-11-26-53(27-12-42)70-60-37-23-49(40-59(60)62-56-8-6-5-7-48(56)39-58(65(62)70)47-13-24-50(66)25-14-47)57-36-38-61(64-63(57)67-73-68-64)69(51-28-15-43(16-29-51)45-19-32-54(71-3)33-20-45)52-30-17-44(18-31-52)46-21-34-55(72-4)35-22-46/h5-8,11-17,19-41,44H,9-10,18H2,1-4H3
InChIKeyPBWDOBXPPOHXOT-UHFFFAOYSA-N
XLogP17.45
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.23
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine with MolForge

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Related Compounds

3,4-Bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
CID 164625904
6-(4-Methoxyphenyl)-8-methylindolo[3,2-a]phenazine
CID 162419297
9-[2-Fluoro-4-[10-(3-methoxyphenyl)anthracen-9-yl]phenyl]-5,7-diphenylpyrido[3,4-b]indole
CID 88356645
4-[5-fluoro-3,8-diphenoxy-11,12-bis(4-phenylphenyl)indolo[2,3-a]carbazol-6-yl]-N,N-diphenylaniline
CID 90126268
5-(5a,9a-Dihydrodibenzofuran-3-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340754
3-[3-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-2-(3-cyanophenyl)-5-(2,7-dimethoxycarbazol-9-yl)phenyl]benzonitrile
CID 132112052
9-(4-Fluorophenyl)-3-[3-[5-[9-(4-fluorophenyl)carbazol-3-yl]-2-methoxyphenyl]-4-methoxyphenyl]carbazole
CID 141357737
2-[2-[2-[[2-(3-Carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-lambda4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline
CID 142441915
5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
CID 146248579
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
7-[4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
CID 146250987
7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
CID 146251069

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 163860245) is 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(C3=CCC(c4ccc(OC)cc4)C=C3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(CCC(C)C)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is PBWDOBXPPOHXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53FN4O2S/c1-41(2)9-10-42-11-26-53(27-12-42)70-60-37-23-49(40-59(60)62-56-8-6-5-7-48(56)39-58(65(62)70)47-13-24-50(66)25-14-47)57-36-38-61(64-63(57)67-73-68-64)69(51-28-15-43(16-29-51)45-19-32-54(71-3)33-20-45)52-30-17-44(18-31-52)46-21-34-55(72-4)35-22-46/h5-8,11-17,19-41,44H,9-10,18H2,1-4H3.
What are the key properties of 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?
7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 973.23 g/mol, XLogP of 17.45, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 163860245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).