2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

C53H29N5O — CID 155158885

IUPAC2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3cccc4c6ccccc6n5c43)c3oc4ccccc4c23)nc1-c1ccccc1
InChIInChI=1S/C53H29N5O/c54-30-41-49(31-14-3-1-4-15-31)55-53(56-50(41)32-16-5-2-6-17-32)38-26-27-44(52-48(38)37-20-9-12-25-47(37)59-52)57-42-23-10-8-19-34(42)39-28-46-40(29-45(39)57)36-22-13-21-35-33-18-7-11-24-43(33)58(46)51(35)36/h1-29H
InChIKeyKLFSLTVUVXRKBY-UHFFFAOYSA-N
MW751.85 g/mol
LogP13.50
Rot. Bonds4

About 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 155158885) has the molecular formula C53H29N5O and a molecular weight of 751.85 g/mol. Its IUPAC name is 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID155158885
Molecular FormulaC53H29N5O
Molecular Weight751.85 g/mol
Exact Mass751.24
IUPAC Name2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3cccc4c6ccccc6n5c43)c3oc4ccccc4c23)nc1-c1ccccc1
InChIInChI=1S/C53H29N5O/c54-30-41-49(31-14-3-1-4-15-31)55-53(56-50(41)32-16-5-2-6-17-32)38-26-27-44(52-48(38)37-20-9-12-25-47(37)59-52)57-42-23-10-8-19-34(42)39-28-46-40(29-45(39)57)36-22-13-21-35-33-18-7-11-24-43(33)58(46)51(35)36/h1-29H
InChIKeyKLFSLTVUVXRKBY-UHFFFAOYSA-N
XLogP13.50
TPSA72.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.85
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155158891
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159781
2-[4-(5-carbazol-9-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159213
2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159224
11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5,7,9,12,16,18,20,22(26),23-dodecaene
CID 162507116
4,6-diphenyl-2-[1-(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-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
CID 155159159
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159779
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164715102
7-[1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 155158730
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene
CID 162507195
4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252912

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 155158885) is 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3cccc4c6ccccc6n5c43)c3oc4ccccc4c23)nc1-c1ccccc1.
What is the InChIKey of 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is KLFSLTVUVXRKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N5O/c54-30-41-49(31-14-3-1-4-15-31)55-53(56-50(41)32-16-5-2-6-17-32)38-26-27-44(52-48(38)37-20-9-12-25-47(37)59-52)57-42-23-10-8-19-34(42)39-28-46-40(29-45(39)57)36-22-13-21-35-33-18-7-11-24-43(33)58(46)51(35)36/h1-29H.
What are the key properties of 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 751.85 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155158885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).