9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C44H28N4 — CID 140937249

IUPAC9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C44H28N4/c1-3-15-30(16-4-1)36-28-41(46-44(45-36)33-23-13-17-29-14-7-8-20-32(29)33)48-38-25-12-10-22-35(38)43-40(48)27-26-39-42(43)34-21-9-11-24-37(34)47(39)31-18-5-2-6-19-31/h1-28H
InChIKeyCIFLGTAMIGRYGV-UHFFFAOYSA-N
MW612.74 g/mol
LogP11.16
Rot. Bonds4

About 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 140937249) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID140937249
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C44H28N4/c1-3-15-30(16-4-1)36-28-41(46-44(45-36)33-23-13-17-29-14-7-8-20-32(29)33)48-38-25-12-10-22-35(38)43-40(48)27-26-39-42(43)34-21-9-11-24-37(34)47(39)31-18-5-2-6-19-31/h1-28H
InChIKeyCIFLGTAMIGRYGV-UHFFFAOYSA-N
XLogP11.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-26-phenyl-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1,3(11),5,7,9,12(25),13,15,17,19(24),20,22-dodecaene
CID 163757773
9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937279
9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[4-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 160842318
9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 121385468
9-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenylpyrimidin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158042486
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[c]carbazole
CID 155473781
12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449373
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 145105436
7-(2,6-diphenylpyrimidin-4-yl)-3-naphthalen-1-ylbenzo[c]carbazole;7-(2,6-diphenylpyrimidin-4-yl)-2-(6-phenylnaphthalen-2-yl)benzo[c]carbazole
CID 159963707
9-[5-(6-naphthalen-1-yl-4-phenyl-2-pyridinyl)naphthalen-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155240951
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 134168986

Frequently Asked Questions

What is the IUPAC name of 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 140937249) is 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is CIFLGTAMIGRYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-3-15-30(16-4-1)36-28-41(46-44(45-36)33-23-13-17-29-14-7-8-20-32(29)33)48-38-25-12-10-22-35(38)43-40(48)27-26-39-42(43)34-21-9-11-24-37(34)47(39)31-18-5-2-6-19-31/h1-28H.
What are the key properties of 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 612.74 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140937249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).