23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene

C28H17N3 — CID 139547313

IUPAC23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
SMILESc1cnc(-n2cc3c4c(cccc42)-c2ccccc2-c2cc4ccccc4cc2-3)nc1
InChIInChI=1S/C28H17N3/c1-2-8-19-16-24-23(15-18(19)7-1)21-10-4-3-9-20(21)22-11-5-12-26-27(22)25(24)17-31(26)28-29-13-6-14-30-28/h1-17H
InChIKeySJOFCEGGGFZACA-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.89
Rot. Bonds1

About 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene

23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene (PubChem CID 139547313) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene.

Molecular Properties

Compound Name23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
PubChem CID139547313
Molecular FormulaC28H17N3
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
SMILESc1cnc(-n2cc3c4c(cccc42)-c2ccccc2-c2cc4ccccc4cc2-3)nc1
InChIInChI=1S/C28H17N3/c1-2-8-19-16-24-23(15-18(19)7-1)21-10-4-3-9-20(21)22-11-5-12-26-27(22)25(24)17-31(26)28-29-13-6-14-30-28/h1-17H
InChIKeySJOFCEGGGFZACA-UHFFFAOYSA-N
XLogP6.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene with MolForge

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Related Compounds

16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
CID 138512414
23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
CID 138512286
16-[4-(4-carbazol-9-ylphenyl)phenyl]-15-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;23-phenyl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene;23-(3-phenylphenyl)-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
CID 159167380
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.10.1.02,7.08,13.015,20.022,25]pentacosa-1(24),2,4,6,8,10,12,14(25),15,17,19,21-dodecaene;23-(4,6-diphenyl-1,3,5-triazin-2-yl)-23-azahexacyclo[12.10.1.02,7.08,13.015,20.022,25]pentacosa-1(24),2,4,6,8,10,12,14(25),15,17,19,21-dodecaene;23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.10.1.02,7.08,13.015,20.022,25]pentacosa-1(24),2,4,6,8,10,12,14(25),15,17,19,21-dodecaene;23-pyrimidin-2-yl-23-azahexacyclo[12.10.1.02,7.08,13.015,20.022,25]pentacosa-1(24),2,4,6,8,10,12,14(25),15,17,19,21-dodecaene
CID 157393527
benzo[k]fluoranthene;ethane
CID 142369852
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene;24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene
CID 158479120
15-methyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
CID 139547300
fluoranthene
CID 139203734
24-phenyl-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene;24-(3-phenylphenyl)-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene;24-(6-phenyl-2-pyridinyl)-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene;24-pyridin-2-yl-24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaene
CID 160716507
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(6-phenyl-2-pyridinyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-pyridin-2-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-pyrimidin-2-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158205767
27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
CID 139547272
24-fluoranthen-8-yl-9-naphthalen-2-yl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 164836905

Frequently Asked Questions

What is the IUPAC name of 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The IUPAC name of 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene (CID 139547313) is 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene.
What is the SMILES notation for 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The canonical SMILES for 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene is c1cnc(-n2cc3c4c(cccc42)-c2ccccc2-c2cc4ccccc4cc2-3)nc1.
What is the InChIKey of 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The InChIKey is SJOFCEGGGFZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-2-8-19-16-24-23(15-18(19)7-1)21-10-4-3-9-20(21)22-11-5-12-26-27(22)25(24)17-31(26)28-29-13-6-14-30-28/h1-17H.
What are the key properties of 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene has a molecular weight of 395.47 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-pyrimidin-2-yl-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene is sourced from PubChem (CID 139547313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).