2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline

C44H43N — CID 142500621

IUPAC2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline
SMILESCC12CCC(C)(C1)c1cc(-c3ccc(-c4ccc5c(c4)C4(C)CCC5(C)C4)c(N(c4ccccc4)c4ccccc4)c3)ccc12
InChIInChI=1S/C44H43N/c1-41-21-23-43(3,28-41)38-25-30(16-19-36(38)41)31-15-18-35(32-17-20-37-39(26-32)44(4)24-22-42(37,2)29-44)40(27-31)45(33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-20,25-27H,21-24,28-29H2,1-4H3
InChIKeyMWUYOMPJDASAED-UHFFFAOYSA-N
MW585.84 g/mol
LogP11.92
Rot. Bonds5

About 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline

2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline (PubChem CID 142500621) has the molecular formula C44H43N and a molecular weight of 585.84 g/mol. Its IUPAC name is 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline.

Molecular Properties

Compound Name2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline
PubChem CID142500621
Molecular FormulaC44H43N
Molecular Weight585.84 g/mol
Exact Mass585.34
IUPAC Name2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline
SMILESCC12CCC(C)(C1)c1cc(-c3ccc(-c4ccc5c(c4)C4(C)CCC5(C)C4)c(N(c4ccccc4)c4ccccc4)c3)ccc12
InChIInChI=1S/C44H43N/c1-41-21-23-43(3,28-41)38-25-30(16-19-36(38)41)31-15-18-35(32-17-20-37-39(26-32)44(4)24-22-42(37,2)29-44)40(27-31)45(33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-20,25-27H,21-24,28-29H2,1-4H3
InChIKeyMWUYOMPJDASAED-UHFFFAOYSA-N
XLogP11.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
CID 154592716
2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
CID 142500552
N-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;methane
CID 158552847
3-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylnaphthalen-2-amine;N,N-diphenyl-3-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)naphthalen-2-amine;3-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylnaphthalen-2-amine
CID 158034573
N-[2-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-N,4-diphenylnaphthalen-1-amine
CID 166987766
N,N-bis(3-phenylphenyl)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 167260382
2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592837
9,9-dimethyl-N,N-diphenyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine
CID 170445023
5-[7-[3,5-bis(N-(4-phenylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 59510953
4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 171735947
N,N-diphenyl-2,5-bis(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)aniline
CID 154592918
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline?
The IUPAC name of 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline (CID 142500621) is 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline.
What is the SMILES notation for 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline?
The canonical SMILES for 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline is CC12CCC(C)(C1)c1cc(-c3ccc(-c4ccc5c(c4)C4(C)CCC5(C)C4)c(N(c4ccccc4)c4ccccc4)c3)ccc12.
What is the InChIKey of 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline?
The InChIKey is MWUYOMPJDASAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N/c1-41-21-23-43(3,28-41)38-25-30(16-19-36(38)41)31-15-18-35(32-17-20-37-39(26-32)44(4)24-22-42(37,2)29-44)40(27-31)45(33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-20,25-27H,21-24,28-29H2,1-4H3.
What are the key properties of 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline?
2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline has a molecular weight of 585.84 g/mol, XLogP of 11.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline is sourced from PubChem (CID 142500621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).