3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine

C75H77ClN2OS — CID 168806227

IUPAC3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2csc3ccc(C(C)(C)C)cc23)c(Cl)c(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2C3(C)C)C(C)(C)c2ccccc2C4(C)C)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C75H77ClN2OS/c1-44-36-62(67(76)63(37-44)78(64-43-80-66-33-28-45(38-50(64)66)69(2,3)4)46-29-31-51-55(39-46)71(7,8)35-34-70(51,5)6)77(61-26-21-23-49-48-22-17-20-27-65(48)79-68(49)61)47-30-32-54-56(40-47)75(15,16)60-42-58-57(41-59(60)74(54,13)14)72(9,10)52-24-18-19-25-53(52)73(58,11)12/h17-33,36-43H,34-35H2,1-16H3
InChIKeyVAEZXMWSBURKDX-UHFFFAOYSA-N
MW1089.97 g/mol
LogP22.28
Rot. Bonds6

About 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine (PubChem CID 168806227) has the molecular formula C75H77ClN2OS and a molecular weight of 1089.97 g/mol. Its IUPAC name is 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
PubChem CID168806227
Molecular FormulaC75H77ClN2OS
Molecular Weight1089.97 g/mol
Exact Mass1088.54
IUPAC Name3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2csc3ccc(C(C)(C)C)cc23)c(Cl)c(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2C3(C)C)C(C)(C)c2ccccc2C4(C)C)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C75H77ClN2OS/c1-44-36-62(67(76)63(37-44)78(64-43-80-66-33-28-45(38-50(64)66)69(2,3)4)46-29-31-51-55(39-46)71(7,8)35-34-70(51,5)6)77(61-26-21-23-49-48-22-17-20-27-65(48)79-68(49)61)47-30-32-54-56(40-47)75(15,16)60-42-58-57(41-59(60)74(54,13)14)72(9,10)52-24-18-19-25-53(52)73(58,11)12/h17-33,36-43H,34-35H2,1-16H3
InChIKeyVAEZXMWSBURKDX-UHFFFAOYSA-N
XLogP22.28
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.97
LogP ≤ 522.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine with MolForge

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Related Compounds

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(9,9-dimethylxanthen-3-yl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806276
3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 167390714
3-N-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-1-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 167384376
N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-2'-amine
CID 176595146
N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine
CID 176595861
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
CID 176813445
6,8-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 176751216
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 165170076
5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633429
2-chloro-N-(9,9-dimethylfluoren-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-amine
CID 167133329
5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethyl-20-phenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633662

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine (CID 168806227) is 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine is Cc1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2csc3ccc(C(C)(C)C)cc23)c(Cl)c(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2C3(C)C)C(C)(C)c2ccccc2C4(C)C)c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?
The InChIKey is VAEZXMWSBURKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H77ClN2OS/c1-44-36-62(67(76)63(37-44)78(64-43-80-66-33-28-45(38-50(64)66)69(2,3)4)46-29-31-51-55(39-46)71(7,8)35-34-70(51,5)6)77(61-26-21-23-49-48-22-17-20-27-65(48)79-68(49)61)47-30-32-54-56(40-47)75(15,16)60-42-58-57(41-59(60)74(54,13)14)72(9,10)52-24-18-19-25-53(52)73(58,11)12/h17-33,36-43H,34-35H2,1-16H3.
What are the key properties of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine?
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine has a molecular weight of 1089.97 g/mol, XLogP of 22.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 168806227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).