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

C55H42N4S2 — CID 155473435

IUPAC2-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
SMILESCc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)cc1
InChIInChI=1S/C55H42N4S2/c1-35-13-21-39(22-14-35)58(41-25-17-37(18-26-41)53-56-49-9-5-7-11-51(49)60-53)43-29-31-45-46-32-30-44(34-48(46)55(3,4)47(45)33-43)59(40-23-15-36(2)16-24-40)42-27-19-38(20-28-42)54-57-50-10-6-8-12-52(50)61-54/h5-34H,1-4H3
InChIKeyNSTZTDFQGWBUPF-UHFFFAOYSA-N
MW823.10 g/mol
LogP16.10
Rot. Bonds8

About 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

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 (PubChem CID 155473435) has the molecular formula C55H42N4S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155473435
Molecular FormulaC55H42N4S2
Molecular Weight823.10 g/mol
Exact Mass822.29
IUPAC Name2-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
SMILESCc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)cc1
InChIInChI=1S/C55H42N4S2/c1-35-13-21-39(22-14-35)58(41-25-17-37(18-26-41)53-56-49-9-5-7-11-51(49)60-53)43-29-31-45-46-32-30-44(34-48(46)55(3,4)47(45)33-43)59(40-23-15-36(2)16-24-40)42-27-19-38(20-28-42)54-57-50-10-6-8-12-52(50)61-54/h5-34H,1-4H3
InChIKeyNSTZTDFQGWBUPF-UHFFFAOYSA-N
XLogP16.10
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 516.10
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
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
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
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
4-(1,3-benzothiazol-2-yl)aniline;2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N,7-N-tris(4-phenylphenyl)fluorene-2,7-diamine;N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylaniline;7-bromo-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine;1-bromo-4-phenylbenzene
CID 160531878
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
7-[4-(N-[(4R)-4-(1,3-benzothiazol-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155477865
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is NSTZTDFQGWBUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4S2/c1-35-13-21-39(22-14-35)58(41-25-17-37(18-26-41)53-56-49-9-5-7-11-51(49)60-53)43-29-31-45-46-32-30-44(34-48(46)55(3,4)47(45)33-43)59(40-23-15-36(2)16-24-40)42-27-19-38(20-28-42)54-57-50-10-6-8-12-52(50)61-54/h5-34H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 823.10 g/mol, XLogP of 16.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155473435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).