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

C72H54N4S2 — CID 155477865

IUPAC7-[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
SMILESCC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)ccc3-4)cc2)C=C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C72H54N4S2/c1-47-44-59(39-42-61(47)71-74-67-19-11-13-21-69(67)78-71)75(55-31-22-50(23-32-55)48-14-6-4-7-15-48)56-35-26-52(27-36-56)54-30-41-62-63-43-40-60(46-65(63)72(2,3)64(62)45-54)76(57-33-24-51(25-34-57)49-16-8-5-9-17-49)58-37-28-53(29-38-58)70-73-66-18-10-12-20-68(66)77-70/h4-47,61H,1-3H3/t47?,61-/m1/s1
InChIKeyXSFQSLARQIWRIK-RDFUADKRSA-N
MW1039.39 g/mol
LogP20.36
Rot. Bonds11

About 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

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 (PubChem CID 155477865) has the molecular formula C72H54N4S2 and a molecular weight of 1039.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID155477865
Molecular FormulaC72H54N4S2
Molecular Weight1039.39 g/mol
Exact Mass1038.38
IUPAC Name7-[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
SMILESCC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)ccc3-4)cc2)C=C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C72H54N4S2/c1-47-44-59(39-42-61(47)71-74-67-19-11-13-21-69(67)78-71)75(55-31-22-50(23-32-55)48-14-6-4-7-15-48)56-35-26-52(27-36-56)54-30-41-62-63-43-40-60(46-65(63)72(2,3)64(62)45-54)76(57-33-24-51(25-34-57)49-16-8-5-9-17-49)58-37-28-53(29-38-58)70-73-66-18-10-12-20-68(66)77-70/h4-47,61H,1-3H3/t47?,61-/m1/s1
InChIKeyXSFQSLARQIWRIK-RDFUADKRSA-N
XLogP20.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.39
LogP ≤ 520.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
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
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
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-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445
2-N,2-N,7-N,7-N-tetrakis(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 20759573
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 118428449
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(1,3-diphenylpropyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 174247802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)ccc3-4)cc2)C=C[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is XSFQSLARQIWRIK-RDFUADKRSA-N. The full InChI is InChI=1S/C72H54N4S2/c1-47-44-59(39-42-61(47)71-74-67-19-11-13-21-69(67)78-71)75(55-31-22-50(23-32-55)48-14-6-4-7-15-48)56-35-26-52(27-36-56)54-30-41-62-63-43-40-60(46-65(63)72(2,3)64(62)45-54)76(57-33-24-51(25-34-57)49-16-8-5-9-17-49)58-37-28-53(29-38-58)70-73-66-18-10-12-20-68(66)77-70/h4-47,61H,1-3H3/t47?,61-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1039.39 g/mol, XLogP of 20.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).