4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline

C63H50N4S2 — CID 145386837

IUPAC4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/CC)c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C63H50N4S2/c1-5-13-52(8-4)66(54-36-28-46(29-37-54)44-20-24-50(25-21-44)62-64-58-16-9-11-18-60(58)68-62)55-38-30-48(31-39-55)49-34-42-57(43-35-49)67(53(14-6-2)15-7-3)56-40-32-47(33-41-56)45-22-26-51(27-23-45)63-65-59-17-10-12-19-61(59)69-63/h5-6,8-43H,1,4,7H2,2-3H3/b14-6-,52-13+,53-15+
InChIKeyKKRRTRSSZIMBLJ-DCTRBDPJSA-N
MW927.25 g/mol
LogP18.64
Rot. Bonds15

About 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline

4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline (PubChem CID 145386837) has the molecular formula C63H50N4S2 and a molecular weight of 927.25 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
PubChem CID145386837
Molecular FormulaC63H50N4S2
Molecular Weight927.25 g/mol
Exact Mass926.35
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/CC)c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C63H50N4S2/c1-5-13-52(8-4)66(54-36-28-46(29-37-54)44-20-24-50(25-21-44)62-64-58-16-9-11-18-60(58)68-62)55-38-30-48(31-39-55)49-34-42-57(43-35-49)67(53(14-6-2)15-7-3)56-40-32-47(33-41-56)45-22-26-51(27-23-45)63-65-59-17-10-12-19-61(59)69-63/h5-6,8-43H,1,4,7H2,2-3H3/b14-6-,52-13+,53-15+
InChIKeyKKRRTRSSZIMBLJ-DCTRBDPJSA-N
XLogP18.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.25
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline with MolForge

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Related Compounds

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
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
CID 143959467
N-[4-[4-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[[2-(methylideneamino)phenyl]sulfanylmethyl]aniline;ethane
CID 145386841
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[4-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3-dien-3-yl]amino]phenyl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 144687213
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethanol
CID 68611652
ethane;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[4-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3-dien-3-yl]amino]phenyl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 144687212
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
CID 89265111

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline (CID 145386837) is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline is C=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1)c1ccc(-c2ccc(N(C(/C=C\C)=C/CC)c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline?
The InChIKey is KKRRTRSSZIMBLJ-DCTRBDPJSA-N. The full InChI is InChI=1S/C63H50N4S2/c1-5-13-52(8-4)66(54-36-28-46(29-37-54)44-20-24-50(25-21-44)62-64-58-16-9-11-18-60(58)68-62)55-38-30-48(31-39-55)49-34-42-57(43-35-49)67(53(14-6-2)15-7-3)56-40-32-47(33-41-56)45-22-26-51(27-23-45)63-65-59-17-10-12-19-61(59)69-63/h5-6,8-43H,1,4,7H2,2-3H3/b14-6-,52-13+,53-15+.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline?
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline has a molecular weight of 927.25 g/mol, XLogP of 18.64, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline is sourced from PubChem (CID 145386837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).