3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline

C36H25N3 — CID 156900561

IUPAC3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)c2)cc1
InChIInChI=1S/C36H25N3/c1-3-13-26(14-4-1)39(27-15-5-2-6-16-27)28-17-11-12-25(24-28)34-31-19-8-10-21-33(31)38-23-22-30-29-18-7-9-20-32(29)37-35(30)36(34)38/h1-24,37H
InChIKeyOCCACTDZJHKUTC-UHFFFAOYSA-N
MW499.62 g/mol
LogP9.86
Rot. Bonds4

About 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline

3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline (PubChem CID 156900561) has the molecular formula C36H25N3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline
PubChem CID156900561
Molecular FormulaC36H25N3
Molecular Weight499.62 g/mol
Exact Mass499.20
IUPAC Name3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)c2)cc1
InChIInChI=1S/C36H25N3/c1-3-13-26(14-4-1)39(27-15-5-2-6-16-27)28-17-11-12-25(24-28)34-31-19-8-10-21-33(31)38-23-22-30-29-18-7-9-20-32(29)37-35(30)36(34)38/h1-24,37H
InChIKeyOCCACTDZJHKUTC-UHFFFAOYSA-N
XLogP9.86
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
CID 156900558
N,N-diphenyl-4-[4-(12-phenylindolo[2,1-a]isoquinolin-4-yl)phenyl]aniline
CID 146508462
N,N-diphenyl-4-[4-(12-phenylindolo[2,1-a]isoquinolin-2-yl)phenyl]aniline
CID 146508711
9-[4-(9H-carbazol-1-yl)phenyl]-N,N-diphenylcarbazol-3-amine
CID 141087826
3-(9H-carbazol-1-yl)-N,N-bis[4-(9H-carbazol-1-yl)phenyl]aniline
CID 141212248
N,3-diphenyl-N-[3-[10-[3-[10-[3-(N-(3-phenylphenyl)anilino)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]aniline
CID 59194316
N-[4-[4-[N-(9H-carbazol-2-yl)anilino]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 146233031
9H-carbazole;bis(N,N-diphenylaniline)
CID 174838898
N-(4-carbazol-9-ylphenyl)-3-phenyl-N-(3-phenylphenyl)aniline
CID 121312722
4-phenyl-N-[4-(12-phenylindolo[2,1-a]isoquinolin-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146508928
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 138747385
12-[4-(3-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
CID 165165620

Frequently Asked Questions

What is the IUPAC name of 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline?
The IUPAC name of 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline (CID 156900561) is 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline?
The canonical SMILES for 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)c2)cc1.
What is the InChIKey of 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline?
The InChIKey is OCCACTDZJHKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3/c1-3-13-26(14-4-1)39(27-15-5-2-6-16-27)28-17-11-12-25(24-28)34-31-19-8-10-21-33(31)38-23-22-30-29-18-7-9-20-32(29)37-35(30)36(34)38/h1-24,37H.
What are the key properties of 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline?
3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline has a molecular weight of 499.62 g/mol, XLogP of 9.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline is sourced from PubChem (CID 156900561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).