2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine

C61H46N2O — CID 167215023

IUPAC2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine
SMILESCC1CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3oc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c3c2)=CC=C1c1ccccc1
InChIInChI=1S/C61H46N2O/c1-43-40-54(34-37-57(43)50-20-12-5-13-21-50)63(53-32-26-49(27-33-53)46-18-10-4-11-19-46)56-36-39-61-59(42-56)58-41-55(35-38-60(58)64-61)62(51-28-22-47(23-29-51)44-14-6-2-7-15-44)52-30-24-48(25-31-52)45-16-8-3-9-17-45/h2-39,41-43H,40H2,1H3
InChIKeyUQTJKAVLTCUURX-UHFFFAOYSA-N
MW823.05 g/mol
LogP17.20
Rot. Bonds10

About 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine

2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine (PubChem CID 167215023) has the molecular formula C61H46N2O and a molecular weight of 823.05 g/mol. Its IUPAC name is 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine.

Molecular Properties

Compound Name2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine
PubChem CID167215023
Molecular FormulaC61H46N2O
Molecular Weight823.05 g/mol
Exact Mass822.36
IUPAC Name2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine
SMILESCC1CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3oc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c3c2)=CC=C1c1ccccc1
InChIInChI=1S/C61H46N2O/c1-43-40-54(34-37-57(43)50-20-12-5-13-21-50)63(53-32-26-49(27-33-53)46-18-10-4-11-19-46)56-36-39-61-59(42-56)58-41-55(35-38-60(58)64-61)62(51-28-22-47(23-29-51)44-14-6-2-7-15-44)52-30-24-48(25-31-52)45-16-8-3-9-17-45/h2-39,41-43H,40H2,1H3
InChIKeyUQTJKAVLTCUURX-UHFFFAOYSA-N
XLogP17.20
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine with MolForge

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Related Compounds

4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 118682443
2-N,8-N-diphenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 145264524
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
8-phenyl-N,N-bis(8-phenyldibenzofuran-2-yl)dibenzofuran-2-amine
CID 59470035
8-methyl-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine
CID 163712380
16-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050361
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N,16-diphenyl-N-[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050312
3-N-dibenzofuran-2-yl-1-N,1-N,3-N,5-N,5-N-pentakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605058
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
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-dibenzofuran-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 121325419

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine?
The IUPAC name of 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine (CID 167215023) is 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine.
What is the SMILES notation for 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine?
The canonical SMILES for 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine is CC1CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3oc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c3c2)=CC=C1c1ccccc1.
What is the InChIKey of 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine?
The InChIKey is UQTJKAVLTCUURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2O/c1-43-40-54(34-37-57(43)50-20-12-5-13-21-50)63(53-32-26-49(27-33-53)46-18-10-4-11-19-46)56-36-39-61-59(42-56)58-41-55(35-38-60(58)64-61)62(51-28-22-47(23-29-51)44-14-6-2-7-15-44)52-30-24-48(25-31-52)45-16-8-3-9-17-45/h2-39,41-43H,40H2,1H3.
What are the key properties of 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine?
2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine has a molecular weight of 823.05 g/mol, XLogP of 17.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine is sourced from PubChem (CID 167215023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).