3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene

C32H21N — CID 139436539

IUPAC3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)n3c4ccccc4c4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C32H21N/c1-3-11-22(12-4-1)28-21-30(24-14-5-2-6-15-24)33-29-18-10-9-17-26(29)27-20-19-23-13-7-8-16-25(23)31(27)32(28)33/h1-21H
InChIKeyBZNPUQJPOKENEV-UHFFFAOYSA-N
MW419.53 g/mol
LogP8.73
Rot. Bonds2

About 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene

3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene (PubChem CID 139436539) has the molecular formula C32H21N and a molecular weight of 419.53 g/mol. Its IUPAC name is 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
PubChem CID139436539
Molecular FormulaC32H21N
Molecular Weight419.53 g/mol
Exact Mass419.17
IUPAC Name3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)n3c4ccccc4c4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C32H21N/c1-3-11-22(12-4-1)28-21-30(24-14-5-2-6-15-24)33-29-18-10-9-17-26(29)27-20-19-23-13-7-8-16-25(23)31(27)32(28)33/h1-21H
InChIKeyBZNPUQJPOKENEV-UHFFFAOYSA-N
XLogP8.73
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 139436104
3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile
CID 139436563
30-[3-(2-phenylphenyl)phenyl]-1,30-diazaoctacyclo[14.12.1.115,18.02,11.03,8.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12(29),13,15,17(22),18,20,23,25,27-tetradecaene
CID 146334636
23-phenyl-12-(4-phenylnaphthalen-2-yl)-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 154947961
22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene
CID 140956089
16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene
CID 139436553
13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
CID 158467656
7-(9-phenylcarbazol-3-yl)-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(34),26,28,30,32,35,37-nonadecaene
CID 169056849
3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361110
23-[3-(2-phenylphenyl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;12-[3-(2-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;26-[3-(2-phenylphenyl)phenyl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 163533742
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
9-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361343

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The IUPAC name of 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene (CID 139436539) is 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)n3c4ccccc4c4ccc5ccccc5c4c23)cc1.
What is the InChIKey of 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The InChIKey is BZNPUQJPOKENEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N/c1-3-11-22(12-4-1)28-21-30(24-14-5-2-6-15-24)33-29-18-10-9-17-26(29)27-20-19-23-13-7-8-16-25(23)31(27)32(28)33/h1-21H.
What are the key properties of 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene has a molecular weight of 419.53 g/mol, XLogP of 8.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-6-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 139436539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).