N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline

C57H40N2O2 — CID 134393158

IUPACN-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline
SMILESCCC1(C)c2ncc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4cccc(-c5ccccc5)c4)cc3)cc2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C57H40N2O2/c1-3-57(2)54-46(31-32-47-45-17-7-9-20-50(45)61-55(47)54)49-34-40(35-58-56(49)57)37-23-27-41(28-24-37)59(43-16-11-15-39(33-43)36-13-5-4-6-14-36)42-29-25-38(26-30-42)44-19-12-22-52-53(44)48-18-8-10-21-51(48)60-52/h4-35H,3H2,1-2H3
InChIKeyLAZQLHXIMGTEMT-UHFFFAOYSA-N
MW784.96 g/mol
LogP16.05
Rot. Bonds7

About N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline

N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline (PubChem CID 134393158) has the molecular formula C57H40N2O2 and a molecular weight of 784.96 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline
PubChem CID134393158
Molecular FormulaC57H40N2O2
Molecular Weight784.96 g/mol
Exact Mass784.31
IUPAC NameN-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline
SMILESCCC1(C)c2ncc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4cccc(-c5ccccc5)c4)cc3)cc2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C57H40N2O2/c1-3-57(2)54-46(31-32-47-45-17-7-9-20-50(45)61-55(47)54)49-34-40(35-58-56(49)57)37-23-27-41(28-24-37)59(43-16-11-15-39(33-43)36-13-5-4-6-14-36)42-29-25-38(26-30-42)44-19-12-22-52-53(44)48-18-8-10-21-51(48)60-52/h4-35H,3H2,1-2H3
InChIKeyLAZQLHXIMGTEMT-UHFFFAOYSA-N
XLogP16.05
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline with MolForge

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Related Compounds

N-(4-dibenzofuran-1-ylphenyl)-N-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-3-phenylaniline
CID 134392974
12-ethyl-12-methyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[1,2-b][1]benzofuran-1-amine
CID 134393126
N-(4-dibenzofuran-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831550
3-(4-dibenzofuran-4-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447918
3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 164961326
N-(4-dibenzofuran-1-ylphenyl)-3-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)aniline
CID 168840183
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-phenylaniline
CID 167329469
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-3-(9,9-dimethyl-7-phenylfluoren-3-yl)aniline
CID 168839587
4-[4-(4-dibenzofuran-3-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline;N-[4-[4-(4-dibenzofuran-3-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N-(4-dibenzofuran-3-ylphenyl)-2-N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-7-N,7-N-diphenylfluorene-2,7-diamine;4-N-(4-dibenzofuran-3-ylphenyl)-4-N-(4-dibenzofuran-4-ylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 157103465
N-(4-dibenzofuran-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-phenylaniline
CID 167331100
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 166938977
3-(4-dibenzofuran-3-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447895

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline (CID 134393158) is N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline is CCC1(C)c2ncc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4cccc(-c5ccccc5)c4)cc3)cc2-c2ccc3c(oc4ccccc43)c21.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline?
The InChIKey is LAZQLHXIMGTEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O2/c1-3-57(2)54-46(31-32-47-45-17-7-9-20-50(45)61-55(47)54)49-34-40(35-58-56(49)57)37-23-27-41(28-24-37)59(43-16-11-15-39(33-43)36-13-5-4-6-14-36)42-29-25-38(26-30-42)44-19-12-22-52-53(44)48-18-8-10-21-51(48)60-52/h4-35H,3H2,1-2H3.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline?
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline has a molecular weight of 784.96 g/mol, XLogP of 16.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-1-ylphenyl)-N-[4-(20-ethyl-20-methyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-3-phenylaniline is sourced from PubChem (CID 134393158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).