11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene

C43H29N5O2 — CID 118330867

IUPAC11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4cc5c(cc43)cc3c4ccccc4c4ccccc4n53)n2)cc1
InChIInChI=1S/C43H29N5O2/c1-49-29-19-15-26(16-20-29)41-44-42(27-17-21-30(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-34(37)35-25-38-28(24-40(35)48)23-39-33-11-4-3-9-31(33)32-10-5-7-13-36(32)47(38)39/h3-25H,1-2H3
InChIKeyRHOLEOIROWGPKC-UHFFFAOYSA-N
MW647.74 g/mol
LogP10.03
Rot. Bonds5

About 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene

11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330867) has the molecular formula C43H29N5O2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
PubChem CID118330867
Molecular FormulaC43H29N5O2
Molecular Weight647.74 g/mol
Exact Mass647.23
IUPAC Name11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4cc5c(cc43)cc3c4ccccc4c4ccccc4n53)n2)cc1
InChIInChI=1S/C43H29N5O2/c1-49-29-19-15-26(16-20-29)41-44-42(27-17-21-30(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-34(37)35-25-38-28(24-40(35)48)23-39-33-11-4-3-9-31(33)32-10-5-7-13-36(32)47(38)39/h3-25H,1-2H3
InChIKeyRHOLEOIROWGPKC-UHFFFAOYSA-N
XLogP10.03
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

12-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118331079
11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 168762836
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331077
11-(6-carbazol-9-yl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330824
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
11-[4-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 169014141
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
CID 121480523
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-triphenylen-2-ylphenyl)indolo[3,2-b]carbazole
CID 170542486
11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 165079921
12-(4,6-diphenyl-1,3,5-triazin-2-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 70836926
5-(4-benzo[c]phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 170110356
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 169037504

Frequently Asked Questions

What is the IUPAC name of 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene (CID 118330867) is 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene is COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4cc5c(cc43)cc3c4ccccc4c4ccccc4n53)n2)cc1.
What is the InChIKey of 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is RHOLEOIROWGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5O2/c1-49-29-19-15-26(16-20-29)41-44-42(27-17-21-30(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-34(37)35-25-38-28(24-40(35)48)23-39-33-11-4-3-9-31(33)32-10-5-7-13-36(32)47(38)39/h3-25H,1-2H3.
What are the key properties of 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene?
11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 647.74 g/mol, XLogP of 10.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).