3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C53H37NO — CID 174303682

IUPAC3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1cc2c3c(cccc3c1)Oc1ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc1-2
InChIInChI=1S/C53H37NO/c1-36-32-45-15-9-17-52-53(45)50(33-36)49-35-44(26-31-51(49)55-52)43-14-8-16-48(34-43)54(46-27-22-41(23-28-46)38-12-6-3-7-13-38)47-29-24-42(25-30-47)40-20-18-39(19-21-40)37-10-4-2-5-11-37/h2-35H,1H3
InChIKeyJBZGGRLJJWRTAG-UHFFFAOYSA-N
MW703.89 g/mol
LogP15.06
Rot. Bonds7

About 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 174303682) has the molecular formula C53H37NO and a molecular weight of 703.89 g/mol. Its IUPAC name is 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID174303682
Molecular FormulaC53H37NO
Molecular Weight703.89 g/mol
Exact Mass703.29
IUPAC Name3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1cc2c3c(cccc3c1)Oc1ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc1-2
InChIInChI=1S/C53H37NO/c1-36-32-45-15-9-17-52-53(45)50(33-36)49-35-44(26-31-51(49)55-52)43-14-8-16-48(34-43)54(46-27-22-41(23-28-46)38-12-6-3-7-13-38)47-29-24-42(25-30-47)40-20-18-39(19-21-40)37-10-4-2-5-11-37/h2-35H,1H3
InChIKeyJBZGGRLJJWRTAG-UHFFFAOYSA-N
XLogP15.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline with MolForge

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)-N-phenylaniline
CID 174304052
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-phenylaniline
CID 174305309
N-(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)aniline
CID 174305442
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)aniline
CID 174303968
N,N-bis(3-naphthalen-1-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)aniline
CID 174306481
4-N,4-N,11-N,11-N-tetrakis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine
CID 166900445
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
9-methyl-N-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 174307165
5-N,12-N-diphenyl-5-N,12-N-bis(4-phenylphenyl)-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18),11,13,15-octaene-5,12-diamine
CID 166986850
N-[4-(3,4-diphenylphenyl)phenyl]-N-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9,9-diphenylfluoren-2-amine
CID 174307923

Frequently Asked Questions

What is the IUPAC name of 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 174303682) is 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is Cc1cc2c3c(cccc3c1)Oc1ccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc1-2.
What is the InChIKey of 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is JBZGGRLJJWRTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NO/c1-36-32-45-15-9-17-52-53(45)50(33-36)49-35-44(26-31-51(49)55-52)43-14-8-16-48(34-43)54(46-27-22-41(23-28-46)38-12-6-3-7-13-38)47-29-24-42(25-30-47)40-20-18-39(19-21-40)37-10-4-2-5-11-37/h2-35H,1H3.
What are the key properties of 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 703.89 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-methyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 174303682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).