12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C60H38N4 — CID 167043446

IUPAC12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2c(c1)Cc1cc(C3=NC(c4ccc5ccccc5c4)=NC(c4ccc5c(ccc6ccccc65)c4)N3)c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)cc1-2
InChIInChI=1S/C60H38N4/c1-2-13-38-27-45(24-21-36(38)11-1)58-61-59(46-25-26-50-44(28-46)23-22-37-12-7-9-19-48(37)50)63-60(62-58)54-32-47-29-43-18-8-10-20-49(43)51(47)35-57(54)64-55-33-41-16-5-3-14-39(41)30-52(55)53-31-40-15-4-6-17-42(40)34-56(53)64/h1-28,30-35,59H,29H2,(H,61,62,63)
InChIKeySSXRXKCHWNABCP-UHFFFAOYSA-N
MW814.99 g/mol
LogP14.62
Rot. Bonds4

About 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 167043446) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID167043446
Molecular FormulaC60H38N4
Molecular Weight814.99 g/mol
Exact Mass814.31
IUPAC Name12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2c(c1)Cc1cc(C3=NC(c4ccc5ccccc5c4)=NC(c4ccc5c(ccc6ccccc65)c4)N3)c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)cc1-2
InChIInChI=1S/C60H38N4/c1-2-13-38-27-45(24-21-36(38)11-1)58-61-59(46-25-26-50-44(28-46)23-22-37-12-7-9-19-48(37)50)63-60(62-58)54-32-47-29-43-18-8-10-20-49(43)51(47)35-57(54)64-55-33-41-16-5-3-14-39(41)30-52(55)53-31-40-15-4-6-17-42(40)34-56(53)64/h1-28,30-35,59H,29H2,(H,61,62,63)
InChIKeySSXRXKCHWNABCP-UHFFFAOYSA-N
XLogP14.62
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 166700313
4-[3-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-2,6-dinaphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 166995315
2-naphthalen-2-yl-6-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 137256270
5-[7-[2-naphthalen-2-yl-4-(9-phenylcarbazol-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 166699900
5-[7-(2,4-dinaphthalen-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]-7-phenylindolo[2,3-b]carbazole
CID 146395931
5-[2-dibenzofuran-4-yl-4-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 155474715
12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032343
12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155039231
22-(2-naphthalen-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,11(32),12,14,16,19(24),20,22,25,27,29-pentadecaene
CID 137146113
2,4-dinaphthalen-2-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 163752446
2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
5-[4-[4-naphthalen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699268

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 167043446) is 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc2c(c1)Cc1cc(C3=NC(c4ccc5ccccc5c4)=NC(c4ccc5c(ccc6ccccc65)c4)N3)c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)cc1-2.
What is the InChIKey of 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is SSXRXKCHWNABCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-2-13-38-27-45(24-21-36(38)11-1)58-61-59(46-25-26-50-44(28-46)23-22-37-12-7-9-19-48(37)50)63-60(62-58)54-32-47-29-43-18-8-10-20-49(43)51(47)35-57(54)64-55-33-41-16-5-3-14-39(41)30-52(55)53-31-40-15-4-6-17-42(40)34-56(53)64/h1-28,30-35,59H,29H2,(H,61,62,63).
What are the key properties of 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 814.99 g/mol, XLogP of 14.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-naphthalen-2-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)-9H-fluoren-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 167043446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).