N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline

C61H47N — CID 134320776

IUPACN-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)ccc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H47N/c1-3-17-51(18-4-2)60-43-56(39-41-58(60)53-31-27-48(28-32-53)45-19-9-5-10-20-45)62(55-37-35-50(36-38-55)47-23-13-7-14-24-47)57-40-42-59(61(44-57)52-25-15-8-16-26-52)54-33-29-49(30-34-54)46-21-11-6-12-22-46/h3-44H,1H2,2H3/b18-4-,51-17+
InChIKeyDRPZILAUAJXGAF-VEWYWQGNSA-N
MW794.05 g/mol
LogP17.30
Rot. Bonds12

About N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline

N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline (PubChem CID 134320776) has the molecular formula C61H47N and a molecular weight of 794.05 g/mol. Its IUPAC name is N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
PubChem CID134320776
Molecular FormulaC61H47N
Molecular Weight794.05 g/mol
Exact Mass793.37
IUPAC NameN-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)ccc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H47N/c1-3-17-51(18-4-2)60-43-56(39-41-58(60)53-31-27-48(28-32-53)45-19-9-5-10-20-45)62(55-37-35-50(36-38-55)47-23-13-7-14-24-47)57-40-42-59(61(44-57)52-25-15-8-16-26-52)54-33-29-49(30-34-54)46-21-11-6-12-22-46/h3-44H,1H2,2H3/b18-4-,51-17+
InChIKeyDRPZILAUAJXGAF-VEWYWQGNSA-N
XLogP17.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.05
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
4-phenyl-N,N,3-tris(4-phenylphenyl)aniline
CID 121477646
N-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methoxyphenyl]phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 145077386
[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 142370739
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylphenyl]-1,2-dihydrophenanthren-9-amine
CID 134194377
ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 145470212
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
N,N-bis(4-bromophenyl)-3-phenyl-4-(4-phenylphenyl)aniline
CID 153293994

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline?
The IUPAC name of N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline (CID 134320776) is N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline.
What is the SMILES notation for N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline?
The canonical SMILES for N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline is C=C/C=C(\C=C/C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)ccc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline?
The InChIKey is DRPZILAUAJXGAF-VEWYWQGNSA-N. The full InChI is InChI=1S/C61H47N/c1-3-17-51(18-4-2)60-43-56(39-41-58(60)53-31-27-48(28-32-53)45-19-9-5-10-20-45)62(55-37-35-50(36-38-55)47-23-13-7-14-24-47)57-40-42-59(61(44-57)52-25-15-8-16-26-52)54-33-29-49(30-34-54)46-21-11-6-12-22-46/h3-44H,1H2,2H3/b18-4-,51-17+.
What are the key properties of N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline?
N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline has a molecular weight of 794.05 g/mol, XLogP of 17.30, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 134320776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).