N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline

C54H43NO2 — CID 90365671

IUPACN,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
SMILESCC1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5C6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C54H43NO2/c1-53(2)45-18-8-10-22-49(45)56-51-43(16-12-20-47(51)53)38-26-32-41(33-27-38)55(40-30-24-37(25-31-40)36-14-6-5-7-15-36)42-34-28-39(29-35-42)44-17-13-21-48-52(44)57-50-23-11-9-19-46(50)54(48,3)4/h5-35H,1-4H3
InChIKeyCVPBLXLYQXFDPS-UHFFFAOYSA-N
MW737.94 g/mol
LogP15.02
Rot. Bonds6

About N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline

N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline (PubChem CID 90365671) has the molecular formula C54H43NO2 and a molecular weight of 737.94 g/mol. Its IUPAC name is N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
PubChem CID90365671
Molecular FormulaC54H43NO2
Molecular Weight737.94 g/mol
Exact Mass737.33
IUPAC NameN,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
SMILESCC1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5C6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C54H43NO2/c1-53(2)45-18-8-10-22-49(45)56-51-43(16-12-20-47(51)53)38-26-32-41(33-27-38)55(40-30-24-37(25-31-40)36-14-6-5-7-15-36)42-34-28-39(29-35-42)44-17-13-21-48-52(44)57-50-23-11-9-19-46(50)54(48,3)4/h5-35H,1-4H3
InChIKeyCVPBLXLYQXFDPS-UHFFFAOYSA-N
XLogP15.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
bis(4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158922186
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
4-[4-[4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]anilino]phenyl]-N,N-bis[4-(9,9-dimethylxanthen-2-yl)phenyl]aniline
CID 90365709
N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 118133946
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118134290
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-N-[4-[4-(N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 90365627
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylxanthen-4-amine
CID 118134072
9,9-dimethyl-N-[4-[4-(19-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-12-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 176597473
N-(9,9-dimethylfluoren-2-yl)-4,16-diphenyl-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8(13),9,11,15,17-nonaen-10-amine
CID 176597963
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine;4-(9,9-dimethylxanthen-4-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-(7,9,9-triphenylfluoren-2-yl)phenyl]naphthalen-1-amine
CID 158645272
N-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylaniline
CID 147861755

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline?
The IUPAC name of N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline (CID 90365671) is N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline.
What is the SMILES notation for N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline?
The canonical SMILES for N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline is CC1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5C6(C)C)cc4)cc3)cccc21.
What is the InChIKey of N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline?
The InChIKey is CVPBLXLYQXFDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43NO2/c1-53(2)45-18-8-10-22-49(45)56-51-43(16-12-20-47(51)53)38-26-32-41(33-27-38)55(40-30-24-37(25-31-40)36-14-6-5-7-15-36)42-34-28-39(29-35-42)44-17-13-21-48-52(44)57-50-23-11-9-19-46(50)54(48,3)4/h5-35H,1-4H3.
What are the key properties of N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline?
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline has a molecular weight of 737.94 g/mol, XLogP of 15.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 90365671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).