N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline

C46H31NO — CID 167402855

IUPACN-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)ccc4oc3c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H31NO/c1-4-12-32(13-5-1)33-20-25-38(26-21-33)47(37-16-8-3-9-17-37)39-27-22-34(23-28-39)36-24-29-45-43(30-36)44-31-42(35-14-6-2-7-15-35)40-18-10-11-19-41(40)46(44)48-45/h1-31H/i2D,6D,7D,14D,15D
InChIKeyFKLCFIMAFUBAIA-MXVPXNJSSA-N
MW618.79 g/mol
LogP13.21
Rot. Bonds6

About N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline

N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline (PubChem CID 167402855) has the molecular formula C46H31NO and a molecular weight of 618.79 g/mol. Its IUPAC name is N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
PubChem CID167402855
Molecular FormulaC46H31NO
Molecular Weight618.79 g/mol
Exact Mass618.27
IUPAC NameN-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)ccc4oc3c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H31NO/c1-4-12-32(13-5-1)33-20-25-38(26-21-33)47(37-16-8-3-9-17-37)39-27-22-34(23-28-39)36-24-29-45-43(30-36)44-31-42(35-14-6-2-7-15-35)40-18-10-11-19-41(40)46(44)48-45/h1-31H/i2D,6D,7D,14D,15D
InChIKeyFKLCFIMAFUBAIA-MXVPXNJSSA-N
XLogP13.21
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-diphenyl-N-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]aniline
CID 167402859
9,9-dimethyl-N-[4-[8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167403290
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
N,4-diphenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]aniline
CID 167143448
N-[4-[5-(9H-fluoren-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
CID 167403227
4-(6,8-diphenyldibenzofuran-2-yl)-N,N-diphenylaniline
CID 130208140
8-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 167143670
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 167144371
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-phenylaniline
CID 140891985
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
CID 168805460
N,4-diphenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158000824
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-6-phenyldibenzofuran-4-amine
CID 167396753

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline (CID 167402855) is N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline is [2H]c1c([2H])c([2H])c(-c2cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)ccc4oc3c3ccccc23)c([2H])c1[2H].
What is the InChIKey of N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline?
The InChIKey is FKLCFIMAFUBAIA-MXVPXNJSSA-N. The full InChI is InChI=1S/C46H31NO/c1-4-12-32(13-5-1)33-20-25-38(26-21-33)47(37-16-8-3-9-17-37)39-27-22-34(23-28-39)36-24-29-45-43(30-36)44-31-42(35-14-6-2-7-15-35)40-18-10-11-19-41(40)46(44)48-45/h1-31H/i2D,6D,7D,14D,15D.
What are the key properties of N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline?
N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline has a molecular weight of 618.79 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 167402855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).