methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline

C52H39NO — CID 158501337

IUPACmethane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESC.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C51H35NO.CH4/c1-3-12-35(13-4-1)37-22-28-42(29-23-37)52(43-30-24-38(25-31-43)36-14-5-2-6-15-36)44-19-11-18-41(34-44)49-50-45-20-9-7-16-39(45)26-32-47(50)53-48-33-27-40-17-8-10-21-46(40)51(48)49;/h1-34,49H;1H4
InChIKeyHJXWACBLMGNUSF-UHFFFAOYSA-N
MW693.89 g/mol
LogP14.72
Rot. Bonds6

About methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline

methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 158501337) has the molecular formula C52H39NO and a molecular weight of 693.89 g/mol. Its IUPAC name is methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Namemethane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID158501337
Molecular FormulaC52H39NO
Molecular Weight693.89 g/mol
Exact Mass693.30
IUPAC Namemethane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESC.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C51H35NO.CH4/c1-3-12-35(13-4-1)37-22-28-42(29-23-37)52(43-30-24-38(25-31-43)36-14-5-2-6-15-36)44-19-11-18-41(34-44)49-50-45-20-9-7-16-39(45)26-32-47(50)53-48-33-27-40-17-8-10-21-46(40)51(48)49;/h1-34,49H;1H4
InChIKeyHJXWACBLMGNUSF-UHFFFAOYSA-N
XLogP14.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline with MolForge

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Related Compounds

2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
12-naphthalen-1-yl-9-phenyl-12H-benzo[a]xanthene
CID 154964818
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]phenyl]naphthalen-2-amine
CID 159759167
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
3-naphthalen-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 167236634
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]naphthalen-1-amine
CID 159314594
N,N-bis[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]naphthalen-2-amine
CID 59893001
N-[4-[4-(4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327844
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 158284393
7-[4-(N-naphthalen-1-ylanilino)phenyl]-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 59754893

Frequently Asked Questions

What is the IUPAC name of methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline (CID 158501337) is methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline is C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)c3)cc2)cc1.
What is the InChIKey of methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is HJXWACBLMGNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NO.CH4/c1-3-12-35(13-4-1)37-22-28-42(29-23-37)52(43-30-24-38(25-31-43)36-14-5-2-6-15-36)44-19-11-18-41(34-44)49-50-45-20-9-7-16-39(45)26-32-47(50)53-48-33-27-40-17-8-10-21-46(40)51(48)49;/h1-34,49H;1H4.
What are the key properties of methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline?
methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 693.89 g/mol, XLogP of 14.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 158501337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).