4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline

C34H22N2O2 — CID 71023238

IUPAC4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cccc5c3n4-c3cocc3O5)cc2)cc1
InChIInChI=1S/C34H22N2O2/c1-3-8-25(9-4-1)35(26-10-5-2-6-11-26)27-17-14-23(15-18-27)24-16-19-30-29(20-24)28-12-7-13-32-34(28)36(30)31-21-37-22-33(31)38-32/h1-22H
InChIKeyCZECLKKCZCAIPT-UHFFFAOYSA-N
MW490.56 g/mol
LogP9.62
Rot. Bonds4

About 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline

4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline (PubChem CID 71023238) has the molecular formula C34H22N2O2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline
PubChem CID71023238
Molecular FormulaC34H22N2O2
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cccc5c3n4-c3cocc3O5)cc2)cc1
InChIInChI=1S/C34H22N2O2/c1-3-8-25(9-4-1)35(26-10-5-2-6-11-26)27-17-14-23(15-18-27)24-16-19-30-29(20-24)28-12-7-13-32-34(28)36(30)31-21-37-22-33(31)38-32/h1-22H
InChIKeyCZECLKKCZCAIPT-UHFFFAOYSA-N
XLogP9.62
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612489
5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967970
9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine
CID 164795463
5-[3-[3-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967957
N-[4-(7,7-diphenyl-4-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 71023378
5-[3-[3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967954
5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795199
5-[4-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795226
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
4-phenyl-N-[4-[4-(9-phenyl-[1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 118441918
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
18-[4-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795476

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline (CID 71023238) is 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cccc5c3n4-c3cocc3O5)cc2)cc1.
What is the InChIKey of 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline?
The InChIKey is CZECLKKCZCAIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O2/c1-3-8-25(9-4-1)35(26-10-5-2-6-11-26)27-17-14-23(15-18-27)24-16-19-30-29(20-24)28-12-7-13-32-34(28)36(30)31-21-37-22-33(31)38-32/h1-22H.
What are the key properties of 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline?
4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline has a molecular weight of 490.56 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dioxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2,5,8,10,12(19),13(18),14,16-octaen-15-yl)-N,N-diphenylaniline is sourced from PubChem (CID 71023238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).