N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline

C46H38N2O — CID 91406823

IUPACN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline
SMILESCCCc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C46H38N2O/c1-2-13-33-22-31-45-44(32-33)47-46(49-45)36-25-23-34(24-26-36)40-18-9-11-20-42(40)43-21-12-10-19-41(43)35-27-29-39(30-28-35)48(37-14-5-3-6-15-37)38-16-7-4-8-17-38/h3,5-7,9-12,14-32H,2,4,8,13H2,1H3
InChIKeyKUFORQZQVYGYKL-UHFFFAOYSA-N
MW634.82 g/mol
LogP12.82
Rot. Bonds9

About N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline

N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline (PubChem CID 91406823) has the molecular formula C46H38N2O and a molecular weight of 634.82 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline
PubChem CID91406823
Molecular FormulaC46H38N2O
Molecular Weight634.82 g/mol
Exact Mass634.30
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline
SMILESCCCc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C46H38N2O/c1-2-13-33-22-31-45-44(32-33)47-46(49-45)36-25-23-34(24-26-36)40-18-9-11-20-42(40)43-21-12-10-19-41(43)35-27-29-39(30-28-35)48(37-14-5-3-6-15-37)38-16-7-4-8-17-38/h3,5-7,9-12,14-32H,2,4,8,13H2,1H3
InChIKeyKUFORQZQVYGYKL-UHFFFAOYSA-N
XLogP12.82
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 167123298
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
CID 143952795
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
4-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-cyclohexa-1,5-dien-1-ylaniline
CID 145386855
4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228630
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 91340095
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline (CID 91406823) is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline is CCCc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3)nc2c1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline?
The InChIKey is KUFORQZQVYGYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O/c1-2-13-33-22-31-45-44(32-33)47-46(49-45)36-25-23-34(24-26-36)40-18-9-11-20-42(40)43-21-12-10-19-41(43)35-27-29-39(30-28-35)48(37-14-5-3-6-15-37)38-16-7-4-8-17-38/h3,5-7,9-12,14-32H,2,4,8,13H2,1H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline?
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline has a molecular weight of 634.82 g/mol, XLogP of 12.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 91406823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).