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

C43H29N5O2 — CID 118331079

IUPAC12-[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
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)n2)cc1
InChIInChI=1S/C43H29N5O2/c1-49-28-19-15-26(16-20-28)41-44-42(27-17-21-29(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-33(37)34-23-24-38-35(40(34)48)25-39-32-11-4-3-9-30(32)31-10-5-7-13-36(31)47(38)39/h3-25H,1-2H3
InChIKeyZVRXKMADFJZGFX-UHFFFAOYSA-N
MW647.74 g/mol
LogP10.03
Rot. Bonds5

About 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

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 (PubChem CID 118331079) has the molecular formula C43H29N5O2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID118331079
Molecular FormulaC43H29N5O2
Molecular Weight647.74 g/mol
Exact Mass647.23
IUPAC Name12-[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
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)n2)cc1
InChIInChI=1S/C43H29N5O2/c1-49-28-19-15-26(16-20-28)41-44-42(27-17-21-29(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-33(37)34-23-24-38-35(40(34)48)25-39-32-11-4-3-9-30(32)31-10-5-7-13-36(31)47(38)39/h3-25H,1-2H3
InChIKeyZVRXKMADFJZGFX-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 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 with MolForge

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Related Compounds

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
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
12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-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 118331220
12-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-[4-(3,5-dimethoxyphenyl)-6-(3-methoxy-5-methylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-dimethyl-11-phenylindolo[2,3-a]carbazole
CID 158466087
3-carbazol-9-yl-12-(4-phenylphenyl)-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 168729477
5,12-bis(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole
CID 58029103
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 129061317
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole
CID 168729522
21-phenyl-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 164757186
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122523984
3-carbazol-9-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(3-triphenylen-2-ylphenyl)indolo[2,3-a]carbazole
CID 168729461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is ZVRXKMADFJZGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5O2/c1-49-28-19-15-26(16-20-28)41-44-42(27-17-21-29(50-2)22-18-27)46-43(45-41)48-37-14-8-6-12-33(37)34-23-24-38-35(40(34)48)25-39-32-11-4-3-9-30(32)31-10-5-7-13-36(31)47(38)39/h3-25H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118331079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).