5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

C57H40N4S2 — CID 155473570

IUPAC5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2c1cc(N(c1ccccc1)c1ccc(-c3nc4ccccc4s3)cc1)c1ccccc21
InChIInChI=1S/C57H40N4S2/c1-57(2)47-35-43(60(39-15-5-3-6-16-39)41-29-25-37(26-30-41)55-58-49-21-11-13-23-52(49)62-55)33-34-46(47)54-45-20-10-9-19-44(45)51(36-48(54)57)61(40-17-7-4-8-18-40)42-31-27-38(28-32-42)56-59-50-22-12-14-24-53(50)63-56/h3-36H,1-2H3
InChIKeyATMUFGZYQFNADW-UHFFFAOYSA-N
MW845.11 g/mol
LogP16.64
Rot. Bonds8

About 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (PubChem CID 155473570) has the molecular formula C57H40N4S2 and a molecular weight of 845.11 g/mol. Its IUPAC name is 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
PubChem CID155473570
Molecular FormulaC57H40N4S2
Molecular Weight845.11 g/mol
Exact Mass844.27
IUPAC Name5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2c1cc(N(c1ccccc1)c1ccc(-c3nc4ccccc4s3)cc1)c1ccccc21
InChIInChI=1S/C57H40N4S2/c1-57(2)47-35-43(60(39-15-5-3-6-16-39)41-29-25-37(26-30-41)55-58-49-21-11-13-23-52(49)62-55)33-34-46(47)54-45-20-10-9-19-44(45)51(36-48(54)57)61(40-17-7-4-8-18-40)42-31-27-38(28-32-42)56-59-50-22-12-14-24-53(50)63-56/h3-36H,1-2H3
InChIKeyATMUFGZYQFNADW-UHFFFAOYSA-N
XLogP16.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.11
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
7,7-dimethyl-5-N,9-N-diphenyl-5-N,9-N-bis(3-thiophen-2-ylphenyl)benzo[c]fluorene-5,9-diamine
CID 118049243
N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine
CID 166918056
7,7-dimethyl-5-N,9-N-bis(6-methyl-3-pyridinyl)-5-N,9-N-bis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 139397270
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 174247802
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
9-N,9-N,19-N,19-N-tetrakis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 155323973
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',5-N,5-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775359
3,3,24,24-tetramethyl-6-N,21-N-diphenyl-6-N,21-N-bis(4-phenylphenyl)hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 59182237

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The IUPAC name of 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (CID 155473570) is 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2c1cc(N(c1ccccc1)c1ccc(-c3nc4ccccc4s3)cc1)c1ccccc21.
What is the InChIKey of 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
The InChIKey is ATMUFGZYQFNADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4S2/c1-57(2)47-35-43(60(39-15-5-3-6-16-39)41-29-25-37(26-30-41)55-58-49-21-11-13-23-52(49)62-55)33-34-46(47)54-45-20-10-9-19-44(45)51(36-48(54)57)61(40-17-7-4-8-18-40)42-31-27-38(28-32-42)56-59-50-22-12-14-24-53(50)63-56/h3-36H,1-2H3.
What are the key properties of 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine has a molecular weight of 845.11 g/mol, XLogP of 16.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 155473570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).