6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]

C54H32N4 — CID 170668234

IUPAC6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4cccc5c4c4c6c(cccc6c(-c6ccccc6)cc43)C53c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C54H32N4/c1-3-16-34(17-4-1)41-32-47-50-48-40(41)23-13-26-44(48)54(42-24-11-9-21-38(42)39-22-10-12-25-43(39)54)45-27-14-28-46(49(45)50)58(47)53-56-51(35-18-5-2-6-19-35)55-52(57-53)37-30-29-33-15-7-8-20-36(33)31-37/h1-32H
InChIKeyPBIAAYMJOAVAHU-UHFFFAOYSA-N
MW736.88 g/mol
LogP12.95
Rot. Bonds4

About 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]

6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] (PubChem CID 170668234) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene].

Molecular Properties

Compound Name6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
PubChem CID170668234
Molecular FormulaC54H32N4
Molecular Weight736.88 g/mol
Exact Mass736.26
IUPAC Name6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4cccc5c4c4c6c(cccc6c(-c6ccccc6)cc43)C53c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C54H32N4/c1-3-16-34(17-4-1)41-32-47-50-48-40(41)23-13-26-44(48)54(42-24-11-9-21-38(42)39-22-10-12-25-43(39)54)45-27-14-28-46(49(45)50)58(47)53-56-51(35-18-5-2-6-19-35)55-52(57-53)37-30-29-33-15-7-8-20-36(33)31-37/h1-32H
InChIKeyPBIAAYMJOAVAHU-UHFFFAOYSA-N
XLogP12.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] with MolForge

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Related Compounds

6-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668133
21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15,17,19-undecaene-8,9'-fluorene]
CID 138731574
6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668131
9-(4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,3,5-triazin-2-yl)carbazole
CID 163876379
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668213
23-[4-(9-naphthalen-2-ylfluoren-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-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
CID 164821320
2,4-diphenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 149015479
9-(4-phenyl-6-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]-19'-yl-1,3,5-triazin-2-yl)carbazole
CID 122413287
5'-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 169014332
12-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916791
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 153357769
2-(9-naphthalen-2-ylfluoren-9-yl)-4,6-diphenyl-1,3,5-triazine;2-naphthalen-2-yl-4-(9-naphthalen-2-ylfluoren-9-yl)-6-phenyl-1,3,5-triazine;12-[4-(9-phenylfluoren-9-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-1-[4-(9-phenylfluoren-9-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165003425

Frequently Asked Questions

What is the IUPAC name of 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?
The IUPAC name of 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] (CID 170668234) is 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene].
What is the SMILES notation for 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?
The canonical SMILES for 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4cccc5c4c4c6c(cccc6c(-c6ccccc6)cc43)C53c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?
The InChIKey is PBIAAYMJOAVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-3-16-34(17-4-1)41-32-47-50-48-40(41)23-13-26-44(48)54(42-24-11-9-21-38(42)39-22-10-12-25-43(39)54)45-27-14-28-46(49(45)50)58(47)53-56-51(35-18-5-2-6-19-35)55-52(57-53)37-30-29-33-15-7-8-20-36(33)31-37/h1-32H.
What are the key properties of 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?
6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] has a molecular weight of 736.88 g/mol, XLogP of 12.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] is sourced from PubChem (CID 170668234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).