26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

C46H28N6 — CID 90432303

IUPAC26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4ncnc(-n5c6ccccc6c6cc7c8ccccc8c8nc9ccccc9n8c7cc65)n4)c3)cc2)cc1
InChIInChI=1S/C46H28N6/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)32-13-10-14-33(25-32)44-47-28-48-46(50-44)52-40-19-8-6-16-35(40)38-26-37-34-15-4-5-17-36(34)45-49-39-18-7-9-20-41(39)51(45)42(37)27-43(38)52/h1-28H
InChIKeyMYKIYUOIUQSLIU-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.08
Rot. Bonds4

About 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 90432303) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

Compound Name26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
PubChem CID90432303
Molecular FormulaC46H28N6
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4ncnc(-n5c6ccccc6c6cc7c8ccccc8c8nc9ccccc9n8c7cc65)n4)c3)cc2)cc1
InChIInChI=1S/C46H28N6/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)32-13-10-14-33(25-32)44-47-28-48-46(50-44)52-40-19-8-6-16-35(40)38-26-37-34-15-4-5-17-36(34)45-49-39-18-7-9-20-41(39)51(45)42(37)27-43(38)52/h1-28H
InChIKeyMYKIYUOIUQSLIU-UHFFFAOYSA-N
XLogP11.08
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene with MolForge

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Related Compounds

26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432305
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551
20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432646
20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432832
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene
CID 118331087
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
CID 90432043
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
7-(4-phenylphenyl)-5-[4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 156556458
7-phenyl-5-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 164800029

Frequently Asked Questions

What is the IUPAC name of 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The IUPAC name of 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (CID 90432303) is 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.
What is the SMILES notation for 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The canonical SMILES for 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is c1ccc(-c2ccc(-c3cccc(-c4ncnc(-n5c6ccccc6c6cc7c8ccccc8c8nc9ccccc9n8c7cc65)n4)c3)cc2)cc1.
What is the InChIKey of 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The InChIKey is MYKIYUOIUQSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)32-13-10-14-33(25-32)44-47-28-48-46(50-44)52-40-19-8-6-16-35(40)38-26-37-34-15-4-5-17-36(34)45-49-39-18-7-9-20-41(39)51(45)42(37)27-43(38)52/h1-28H.
What are the key properties of 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 664.77 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 90432303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).