12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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

C41H25N5 — CID 118331016

IUPAC12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7ccccc7n56)c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-13-26(14-4-1)33-25-37(43-40(42-33)27-15-5-2-6-16-27)46-35-22-12-10-19-30(35)31-23-24-36-38(39(31)46)44-41-32-20-8-7-17-28(32)29-18-9-11-21-34(29)45(36)41/h1-25H
InChIKeyOEXVCMWVGWSBBR-UHFFFAOYSA-N
MW587.69 g/mol
LogP10.02
Rot. Bonds3

About 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 118331016) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 CID118331016
Molecular FormulaC41H25N5
Molecular Weight587.69 g/mol
Exact Mass587.21
IUPAC Name12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7ccccc7n56)c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-13-26(14-4-1)33-25-37(43-40(42-33)27-15-5-2-6-16-27)46-35-22-12-10-19-30(35)31-23-24-36-38(39(31)46)44-41-32-20-8-7-17-28(32)29-18-9-11-21-34(29)45(36)41/h1-25H
InChIKeyOEXVCMWVGWSBBR-UHFFFAOYSA-N
XLogP10.02
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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

12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[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 118331044
27-(2,6-diphenylpyrimidin-4-yl)-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90433039
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432185
5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline
CID 142565509
11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 174179607
6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
CID 118331121
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
26-(2,6-diphenylpyrimidin-4-yl)-3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432978
11-(3-phenylphenyl)-12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 121385294
25-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432579
12-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 159277893

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 118331016) is 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 c1ccc(-c2cc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7ccccc7n56)c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 OEXVCMWVGWSBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-13-26(14-4-1)33-25-37(43-40(42-33)27-15-5-2-6-16-27)46-35-22-12-10-19-30(35)31-23-24-36-38(39(31)46)44-41-32-20-8-7-17-28(32)29-18-9-11-21-34(29)45(36)41/h1-25H.
What are the key properties of 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 587.69 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[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 118331016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).