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

C50H30N4 — CID 163757773

IUPAC4-(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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C50H30N4/c1-3-16-32(17-4-1)40-29-45(52-50(51-40)38-26-13-18-31-15-7-8-21-34(31)38)54-41-27-12-11-24-39(41)47-43(54)30-44-49-46-36(35-22-9-10-23-37(35)48(47)49)25-14-28-42(46)53(44)33-19-5-2-6-20-33/h1-30H
InChIKeyLVODJEYQBXPISD-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.90
Rot. Bonds4

About 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

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 (PubChem CID 163757773) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID163757773
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name4-(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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C50H30N4/c1-3-16-32(17-4-1)40-29-45(52-50(51-40)38-26-13-18-31-15-7-8-21-34(31)38)54-41-27-12-11-24-39(41)47-43(54)30-44-49-46-36(35-22-9-10-23-37(35)48(47)49)25-14-28-42(46)53(44)33-19-5-2-6-20-33/h1-30H
InChIKeyLVODJEYQBXPISD-UHFFFAOYSA-N
XLogP12.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole
CID 145299212
16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122465610
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
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
25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 168757693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is LVODJEYQBXPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-3-16-32(17-4-1)40-29-45(52-50(51-40)38-26-13-18-31-15-7-8-21-34(31)38)54-41-27-12-11-24-39(41)47-43(54)30-44-49-46-36(35-22-9-10-23-37(35)48(47)49)25-14-28-42(46)53(44)33-19-5-2-6-20-33/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 686.82 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163757773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).