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

C47H30N4 — CID 162733425

IUPAC23-[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
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)c3ccccc23)n1
InChIInChI=1S/C47H30N4/c1-3-15-29(4-2)45-48-46(30-16-6-5-7-17-30)50-47(49-45)38-26-27-40(36-23-13-12-22-35(36)38)51-41-25-14-24-37-33-20-10-11-21-34(33)39-28-31-18-8-9-19-32(31)44(51)43(39)42(37)41/h3-28H,1-2H2/b29-15+
InChIKeyHCBLZYLBMDRTFL-WKULSOCRSA-N
MW650.79 g/mol
LogP12.11
Rot. Bonds6

About 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

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 (PubChem CID 162733425) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-[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
PubChem CID162733425
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name23-[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
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)c3ccccc23)n1
InChIInChI=1S/C47H30N4/c1-3-15-29(4-2)45-48-46(30-16-6-5-7-17-30)50-47(49-45)38-26-27-40(36-23-13-12-22-35(36)38)51-41-25-14-24-37-33-20-10-11-21-34(33)39-28-31-18-8-9-19-32(31)44(51)43(39)42(37)41/h3-28H,1-2H2/b29-15+
InChIKeyHCBLZYLBMDRTFL-WKULSOCRSA-N
XLogP12.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 512.11
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
CID 144876319
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
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
(12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 144787995
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
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
CID 144884391
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
2-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 168784060
4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
CID 144734563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)c3ccccc23)n1.
What is the InChIKey of 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?
The InChIKey is HCBLZYLBMDRTFL-WKULSOCRSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-15-29(4-2)45-48-46(30-16-6-5-7-17-30)50-47(49-45)38-26-27-40(36-23-13-12-22-35(36)38)51-41-25-14-24-37-33-20-10-11-21-34(33)39-28-31-18-8-9-19-32(31)44(51)43(39)42(37)41/h3-28H,1-2H2/b29-15+.
What are the key properties of 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?
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 has a molecular weight of 650.79 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162733425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).