23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

C47H28N4 — CID 171044311

IUPAC23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c7ccccc7c7cc8ccccc8c4c7c65)c4ccccc34)n2)cc1
InChIInChI=1S/C47H28N4/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)38-26-27-40(36-23-12-11-22-35(36)38)51-41-25-13-24-37-33-20-9-10-21-34(33)39-28-31-18-7-8-19-32(31)44(51)43(39)42(37)41/h1-28H
InChIKeyOTVSQALGQYNTGI-UHFFFAOYSA-N
MW648.77 g/mol
LogP12.02
Rot. Bonds4

About 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (PubChem CID 171044311) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
PubChem CID171044311
Molecular FormulaC47H28N4
Molecular Weight648.77 g/mol
Exact Mass648.23
IUPAC Name23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c7ccccc7c7cc8ccccc8c4c7c65)c4ccccc34)n2)cc1
InChIInChI=1S/C47H28N4/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)38-26-27-40(36-23-12-11-22-35(36)38)51-41-25-13-24-37-33-20-9-10-21-34(33)39-28-31-18-7-8-19-32(31)44(51)43(39)42(37)41/h1-28H
InChIKeyOTVSQALGQYNTGI-UHFFFAOYSA-N
XLogP12.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene with MolForge

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Related Compounds

23-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 162733425
23-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
CID 162733500
31-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 160779909
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-phenyl-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
CID 162733370
11-carbazol-9-yl-5-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 155477254
11-benzo[a]carbazol-11-yl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 155477166
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
CID 163454761
11-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[a]carbazole
CID 166915748
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 162507110
7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[c]carbazole
CID 167031894
9-[5-(4-fluoranthen-8-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]carbazole
CID 170109697
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-18-oxa-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
CID 160515330

Frequently Asked Questions

What is the IUPAC name of 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The IUPAC name of 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (CID 171044311) is 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.
What is the SMILES notation for 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The canonical SMILES for 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c7ccccc7c7cc8ccccc8c4c7c65)c4ccccc34)n2)cc1.
What is the InChIKey of 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The InChIKey is OTVSQALGQYNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c1-3-14-29(15-4-1)45-48-46(30-16-5-2-6-17-30)50-47(49-45)38-26-27-40(36-23-12-11-22-35(36)38)51-41-25-13-24-37-33-20-9-10-21-34(33)39-28-31-18-7-8-19-32(31)44(51)43(39)42(37)41/h1-28H.
What are the key properties of 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene has a molecular weight of 648.77 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 171044311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).