3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline

C26H19N2P — CID 144628202

IUPAC3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline
SMILESPNc1cccc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)c1
InChIInChI=1S/C26H19N2P/c29-28-18-7-5-6-16(14-18)17-12-13-24-23(15-17)25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)26(25)27-24/h1-15,27-28H,29H2
InChIKeyAGKWEYMNTNVOIR-UHFFFAOYSA-N
MW390.43 g/mol
LogP7.50
Rot. Bonds2

About 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline

3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline (PubChem CID 144628202) has the molecular formula C26H19N2P and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline.

Molecular Properties

Compound Name3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline
PubChem CID144628202
Molecular FormulaC26H19N2P
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Name3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline
SMILESPNc1cccc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)c1
InChIInChI=1S/C26H19N2P/c29-28-18-7-5-6-16(14-18)17-12-13-24-23(15-17)25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)26(25)27-24/h1-15,27-28H,29H2
InChIKeyAGKWEYMNTNVOIR-UHFFFAOYSA-N
XLogP7.50
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline with MolForge

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Related Compounds

17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433565
4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene
CID 135234567
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 88867954
18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433283
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
17-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433634
1-(3-triphenylen-2-ylphenyl)-9H-carbazole
CID 129197617
19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162968
boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
CID 159474235
3-(3,5-diphenylphenyl)-6-phenyl-9H-carbazole
CID 176723947
1,3,6-triphenyl-9H-carbazole
CID 118052457
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913

Frequently Asked Questions

What is the IUPAC name of 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline?
The IUPAC name of 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline (CID 144628202) is 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline.
What is the SMILES notation for 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline?
The canonical SMILES for 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline is PNc1cccc(-c2ccc3[nH]c4c5ccccc5c5ccccc5c4c3c2)c1.
What is the InChIKey of 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline?
The InChIKey is AGKWEYMNTNVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2P/c29-28-18-7-5-6-16(14-18)17-12-13-24-23(15-17)25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)26(25)27-24/h1-15,27-28H,29H2.
What are the key properties of 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline?
3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline has a molecular weight of 390.43 g/mol, XLogP of 7.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline is sourced from PubChem (CID 144628202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).