2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine

C58H52N2S2 — CID 58232469

IUPAC2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine
SMILESCc1cc(C)cc(N(c2cc(C)c3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(N(c4cc(C)cc(C)c4)c4csc5ccccc45)cc(C)c2-3)c2csc3ccccc23)c1
InChIInChI=1S/C58H52N2S2/c1-33-21-34(2)24-39(23-33)59(49-31-61-51-17-13-11-15-43(49)51)41-27-37(5)53-45-19-20-46-54-38(6)28-42(30-48(54)58(9,10)56(46)55(45)57(7,8)47(53)29-41)60(40-25-35(3)22-36(4)26-40)50-32-62-52-18-14-12-16-44(50)52/h11-32H,1-10H3
InChIKeySXVPPIVURIDEGI-UHFFFAOYSA-N
MW841.20 g/mol
LogP17.52
Rot. Bonds6

About 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine

2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine (PubChem CID 58232469) has the molecular formula C58H52N2S2 and a molecular weight of 841.20 g/mol. Its IUPAC name is 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine.

Molecular Properties

Compound Name2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine
PubChem CID58232469
Molecular FormulaC58H52N2S2
Molecular Weight841.20 g/mol
Exact Mass840.36
IUPAC Name2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine
SMILESCc1cc(C)cc(N(c2cc(C)c3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(N(c4cc(C)cc(C)c4)c4csc5ccccc45)cc(C)c2-3)c2csc3ccccc23)c1
InChIInChI=1S/C58H52N2S2/c1-33-21-34(2)24-39(23-33)59(49-31-61-51-17-13-11-15-43(49)51)41-27-37(5)53-45-19-20-46-54-38(6)28-42(30-48(54)58(9,10)56(46)55(45)57(7,8)47(53)29-41)60(40-25-35(3)22-36(4)26-40)50-32-62-52-18-14-12-16-44(50)52/h11-32H,1-10H3
InChIKeySXVPPIVURIDEGI-UHFFFAOYSA-N
XLogP17.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.20
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine with MolForge

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Related Compounds

4,6,6,10,12,12-hexamethyl-2-N,8-N-bis(2-methylphenyl)-2-N,8-N-bis(3-methylphenyl)indeno[1,2-b]fluorene-2,8-diamine
CID 58232463
2-N,9-N-bis(4-cyclohexylphenyl)-4,7,11,11,12,12-hexamethyl-2-N,9-N-diphenylindeno[2,1-a]fluorene-2,9-diamine
CID 58232279
4,6,6,11,12,12-hexamethyl-2-N,2-N,8-N,8-N-tetraphenylindeno[1,2-b]fluorene-2,8-diamine
CID 58232307
4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine
CID 59254085
N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146239
1-N,1-N,5-N,5-N-tetraphenyl-3-N-(4-phenylphenyl)-3-N-(5,7,9,9-tetramethylfluoren-2-yl)benzene-1,3,5-triamine
CID 177117455
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-[3-(5,7,9,9-tetramethylfluoren-3-yl)phenyl]fluoren-2-amine
CID 168839628
4,6,6,10,12,12-hexamethyl-2-N,8-N-diphenyl-8-N-(4-phenylphenyl)-2-N-[4-(3-phenylphenyl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 90260304
4,6,6,12,12-pentamethyl-2-N,8-N-bis(2-methylphenyl)-2-N-(4-methylphenyl)-8-N-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 58232260
2-N,2-N,8-N,8-N-tetrakis(3,4-dimethylphenyl)-4,6,6,10,12,12-hexamethylindeno[1,2-b]fluorene-2,8-diamine
CID 58232252
N-(3,5-dimethylphenyl)-7-[(E)-2-[7-(N-(3,5-dimethylphenyl)-2-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N-(2-methylphenyl)fluoren-2-amine
CID 89068057
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N-(3,5-dimethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290624

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine?
The IUPAC name of 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine (CID 58232469) is 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine.
What is the SMILES notation for 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine?
The canonical SMILES for 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine is Cc1cc(C)cc(N(c2cc(C)c3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(N(c4cc(C)cc(C)c4)c4csc5ccccc45)cc(C)c2-3)c2csc3ccccc23)c1.
What is the InChIKey of 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine?
The InChIKey is SXVPPIVURIDEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2S2/c1-33-21-34(2)24-39(23-33)59(49-31-61-51-17-13-11-15-43(49)51)41-27-37(5)53-45-19-20-46-54-38(6)28-42(30-48(54)58(9,10)56(46)55(45)57(7,8)47(53)29-41)60(40-25-35(3)22-36(4)26-40)50-32-62-52-18-14-12-16-44(50)52/h11-32H,1-10H3.
What are the key properties of 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine?
2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine has a molecular weight of 841.20 g/mol, XLogP of 17.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis(1-benzothiophen-3-yl)-2-N,9-N-bis(3,5-dimethylphenyl)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluorene-2,9-diamine is sourced from PubChem (CID 58232469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).