5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

C47H29N3 — CID 164589128

IUPAC5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc3ccc4cc5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc4c3n2-c2ccccc2)cc1
InChIInChI=1S/C47H29N3/c1-3-13-30(14-4-1)47-48-43-26-23-31-27-42-39-21-11-12-22-44(39)49(45(42)29-40(31)46(43)50(47)32-15-5-2-6-16-32)33-24-25-38-36-19-8-7-17-34(36)35-18-9-10-20-37(35)41(38)28-33/h1-29H
InChIKeyQDAYJVFFCNTCFY-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.40
Rot. Bonds3

About 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (PubChem CID 164589128) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
PubChem CID164589128
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
SMILESc1ccc(-c2nc3ccc4cc5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc4c3n2-c2ccccc2)cc1
InChIInChI=1S/C47H29N3/c1-3-13-30(14-4-1)47-48-43-26-23-31-27-42-39-21-11-12-22-44(39)49(45(42)29-40(31)46(43)50(47)32-15-5-2-6-16-32)33-24-25-38-36-19-8-7-17-34(36)35-18-9-10-20-37(35)41(38)28-33/h1-29H
InChIKeyQDAYJVFFCNTCFY-UHFFFAOYSA-N
XLogP12.40
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene with MolForge

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Related Compounds

16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-10-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365246
16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-9-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365350
5,6,9-triphenyl-19-(4-triphenylen-2-ylphenyl)-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaene
CID 144645993
5-(4-phenylphenyl)-11-triphenylen-2-ylindolo[3,2-b]carbazole
CID 147253407
9-benzo[c]carbazol-7-yl-1,2-diphenylnaphtho[1,2-e]benzimidazole
CID 134365245
11-phenanthren-2-yl-5-(4-phenylphenyl)indolo[3,2-b]carbazole;5-phenyl-11-[3-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole;5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole;5-(4-phenylphenyl)-11-triphenylen-2-ylindolo[3,2-b]carbazole;5-phenyl-11-triphenylen-2-ylindolo[3,2-b]carbazole
CID 159578220
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
2-carbazol-9-yl-9-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 144777561
4,5,14-triphenyl-4,6,14-triazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 164589111
16,17-diphenyl-10-(3-phenylphenyl)-10,16,18-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 164589031
4,24-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;4-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22,24,26,28,30(39),32,34,36-octadecaene;4,24-di(carbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;19,24-di(carbazol-9-yl)-5,12,31,38-tetraphenyl-5,12,31,38-tetrazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene
CID 159371639
5-[4-(9-phenylcarbazol-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168715

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?
The IUPAC name of 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (CID 164589128) is 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.
What is the SMILES notation for 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?
The canonical SMILES for 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is c1ccc(-c2nc3ccc4cc5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc4c3n2-c2ccccc2)cc1.
What is the InChIKey of 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?
The InChIKey is QDAYJVFFCNTCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-3-13-30(14-4-1)47-48-43-26-23-31-27-42-39-21-11-12-22-44(39)49(45(42)29-40(31)46(43)50(47)32-15-5-2-6-16-32)33-24-25-38-36-19-8-7-17-34(36)35-18-9-10-20-37(35)41(38)28-33/h1-29H.
What are the key properties of 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?
5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene has a molecular weight of 635.77 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-20-triphenylen-2-yl-5,7,20-triazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is sourced from PubChem (CID 164589128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).