N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

C54H45N — CID 123935033

IUPACN,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESC(=Cc1cccc(N(c2cccc(C=CC=C(c3ccccc3)c3ccccc3)c2)c2ccc3c(c2)CCCC3)c1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H45N/c1-5-24-45(25-6-1)53(46-26-7-2-8-27-46)35-17-21-42-19-15-33-50(39-42)55(52-38-37-44-23-13-14-32-49(44)41-52)51-34-16-20-43(40-51)22-18-36-54(47-28-9-3-10-29-47)48-30-11-4-12-31-48/h1-12,15-22,24-31,33-41H,13-14,23,32H2
InChIKeyVRBOKKHZGYDTRO-UHFFFAOYSA-N
MW707.96 g/mol
LogP14.33
Rot. Bonds11

About N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 123935033) has the molecular formula C54H45N and a molecular weight of 707.96 g/mol. Its IUPAC name is N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID123935033
Molecular FormulaC54H45N
Molecular Weight707.96 g/mol
Exact Mass707.36
IUPAC NameN,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESC(=Cc1cccc(N(c2cccc(C=CC=C(c3ccccc3)c3ccccc3)c2)c2ccc3c(c2)CCCC3)c1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H45N/c1-5-24-45(25-6-1)53(46-26-7-2-8-27-46)35-17-21-42-19-15-33-50(39-42)55(52-38-37-44-23-13-14-32-49(44)41-52)51-34-16-20-43(40-51)22-18-36-54(47-28-9-3-10-29-47)48-30-11-4-12-31-48/h1-12,15-22,24-31,33-41H,13-14,23,32H2
InChIKeyVRBOKKHZGYDTRO-UHFFFAOYSA-N
XLogP14.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 514.33
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

N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 89445655
N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[2-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine;N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[3-(2,2-diphenylethenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 159471400
4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)naphthalen-1-amine
CID 123236013
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[4-(2,2-diphenylethenyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)naphthalen-1-amine
CID 123864125
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
CID 87948616
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
CID 23069421
4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-[4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]phenyl]-N-phenylaniline
CID 91386727
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 20761117
4-[N-(5,6,7,8-tetrahydronaphthalen-2-yl)anilino]benzaldehyde
CID 19030131
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (CID 123935033) is N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is C(=Cc1cccc(N(c2cccc(C=CC=C(c3ccccc3)c3ccccc3)c2)c2ccc3c(c2)CCCC3)c1)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is VRBOKKHZGYDTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N/c1-5-24-45(25-6-1)53(46-26-7-2-8-27-46)35-17-21-42-19-15-33-50(39-42)55(52-38-37-44-23-13-14-32-49(44)41-52)51-34-16-20-43(40-51)22-18-36-54(47-28-9-3-10-29-47)48-30-11-4-12-31-48/h1-12,15-22,24-31,33-41H,13-14,23,32H2.
What are the key properties of N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 707.96 g/mol, XLogP of 14.33, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 123935033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).