13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

C59H36N4 — CID 134398600

IUPAC13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-n5c6cc7c8c(cccc8c6c6ccc8ccccc8c65)-c5ccccc5-7)c4)n3)c2)cc1
InChIInChI=1S/C59H36N4/c1-3-15-37(16-4-1)40-20-11-22-42(33-40)57-60-58(43-23-12-21-41(34-43)38-17-5-2-6-18-38)62-59(61-57)44-24-13-25-45(35-44)63-53-36-52-48-28-10-9-27-47(48)49-29-14-30-50(54(49)52)55(53)51-32-31-39-19-7-8-26-46(39)56(51)63/h1-36H
InChIKeyRVLKQBFXJLKENU-UHFFFAOYSA-N
MW800.97 g/mol
LogP15.26
Rot. Bonds6

About 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (PubChem CID 134398600) has the molecular formula C59H36N4 and a molecular weight of 800.97 g/mol. Its IUPAC name is 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
PubChem CID134398600
Molecular FormulaC59H36N4
Molecular Weight800.97 g/mol
Exact Mass800.29
IUPAC Name13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-n5c6cc7c8c(cccc8c6c6ccc8ccccc8c65)-c5ccccc5-7)c4)n3)c2)cc1
InChIInChI=1S/C59H36N4/c1-3-15-37(16-4-1)40-20-11-22-42(33-40)57-60-58(43-23-12-21-41(34-43)38-17-5-2-6-18-38)62-59(61-57)44-24-13-25-45(35-44)63-53-36-52-48-28-10-9-27-47(48)49-29-14-30-50(54(49)52)55(53)51-32-31-39-19-7-8-26-46(39)56(51)63/h1-36H
InChIKeyRVLKQBFXJLKENU-UHFFFAOYSA-N
XLogP15.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
13-(4-fluorophenyl)-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398615
11-[3-[2-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
CID 167031915
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165871
12-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 155241041
18-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
CID 166849459
3-(3-fluoranthen-3-ylphenyl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301096
3-benzo[a]carbazol-11-yl-5-[3-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155477512
13-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.05,10.017,22.023,27]heptacosa-1(27),2(14),3,5,7,9,11,15,17,19,21,23,25-tridecaene
CID 134398647
7-phenyl-11-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[a]carbazole
CID 166849308
1-(9-phenylcarbazol-1-yl)-9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305816
7-[3-(4-fluoranthen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 170109568

Frequently Asked Questions

What is the IUPAC name of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The IUPAC name of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (CID 134398600) is 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-n5c6cc7c8c(cccc8c6c6ccc8ccccc8c65)-c5ccccc5-7)c4)n3)c2)cc1.
What is the InChIKey of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The InChIKey is RVLKQBFXJLKENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4/c1-3-15-37(16-4-1)40-20-11-22-42(33-40)57-60-58(43-23-12-21-41(34-43)38-17-5-2-6-18-38)62-59(61-57)44-24-13-25-45(35-44)63-53-36-52-48-28-10-9-27-47(48)49-29-14-30-50(54(49)52)55(53)51-32-31-39-19-7-8-26-46(39)56(51)63/h1-36H.
What are the key properties of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene has a molecular weight of 800.97 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 134398600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).