12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene

C44H26N4 — CID 134437170

IUPAC12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4cc5c(ccc6c5c5cccc7c8ccccc8n6c75)cc43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-3-12-27(13-4-1)42-40(26-45-44(46-42)28-14-5-2-6-15-28)47-36-20-9-8-17-31(36)35-25-34-29(24-39(35)47)22-23-38-41(34)33-19-11-18-32-30-16-7-10-21-37(30)48(38)43(32)33/h1-26H
InChIKeyJJYMARAGFPLYRO-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.21
Rot. Bonds3

About 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene

12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene (PubChem CID 134437170) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene
PubChem CID134437170
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4cc5c(ccc6c5c5cccc7c8ccccc8n6c75)cc43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-3-12-27(13-4-1)42-40(26-45-44(46-42)28-14-5-2-6-15-28)47-36-20-9-8-17-31(36)35-25-34-29(24-39(35)47)22-23-38-41(34)33-19-11-18-32-30-16-7-10-21-37(30)48(38)43(32)33/h1-26H
InChIKeyJJYMARAGFPLYRO-UHFFFAOYSA-N
XLogP11.21
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
1-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 129221559
CID 140790252
CID 140790252
3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414573
6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 163876640
4-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 118587876
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 134437111
14-(3,5-dimethylphenyl)-29-(2,4-diphenylpyrimidin-5-yl)-18-thia-14,29-diazaoctacyclo[15.14.0.03,15.04,13.07,12.019,31.022,30.023,28]hentriaconta-1(17),2,4(13),5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 130398060
5-(2,4-diphenylpyrimidin-5-yl)-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 129221509
16-(2,4-diphenylpyrimidin-5-yl)-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 144609206
10-[4-(3-phenylquinoxalin-2-yl)naphthalen-1-yl]-10,15-diazaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16,18,20,22(26),23-dodecaene
CID 146843033
13-(4-phenylbenzo[h]quinazolin-2-yl)-13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 134436025

Frequently Asked Questions

What is the IUPAC name of 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene (CID 134437170) is 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene is c1ccc(-c2ncc(-n3c4ccccc4c4cc5c(ccc6c5c5cccc7c8ccccc8n6c75)cc43)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is JJYMARAGFPLYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-3-12-27(13-4-1)42-40(26-45-44(46-42)28-14-5-2-6-15-28)47-36-20-9-8-17-31(36)35-25-34-29(24-39(35)47)22-23-38-41(34)33-19-11-18-32-30-16-7-10-21-37(30)48(38)43(32)33/h1-26H.
What are the key properties of 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene?
12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 610.72 g/mol, XLogP of 11.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 134437170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).