4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C52H31N3O — CID 137433654

IUPAC4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c3)c3oc4ccc(-c5ccc6ccccc6c5)cc4c3n2)cc1
InChIInChI=1S/C52H31N3O/c1-2-13-34(14-3-1)52-53-48(51-49(54-52)45-30-39(24-26-47(45)56-51)38-22-21-32-11-4-5-15-35(32)27-38)40-18-10-19-41(28-40)55-46-31-37-17-7-6-16-36(37)29-44(46)43-25-23-33-12-8-9-20-42(33)50(43)55/h1-31H
InChIKeyCGSBXZWKEMZHLU-UHFFFAOYSA-N
MW713.84 g/mol
LogP13.93
Rot. Bonds4

About 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137433654) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137433654
Molecular FormulaC52H31N3O
Molecular Weight713.84 g/mol
Exact Mass713.25
IUPAC Name4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c3)c3oc4ccc(-c5ccc6ccccc6c5)cc4c3n2)cc1
InChIInChI=1S/C52H31N3O/c1-2-13-34(14-3-1)52-53-48(51-49(54-52)45-30-39(24-26-47(45)56-51)38-22-21-32-11-4-5-15-35(32)27-38)40-18-10-19-41(28-40)55-46-31-37-17-7-6-16-36(37)29-44(46)43-25-23-33-12-8-9-20-42(33)50(43)55/h1-31H
InChIKeyCGSBXZWKEMZHLU-UHFFFAOYSA-N
XLogP13.93
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-dibenzofuran-2-yl-5-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole;propane
CID 142570608
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163454069
12-[3-(4-naphtho[2,1-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 166915694
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
3-benzo[a]carbazol-11-yl-5-[3-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155477512
12-[8-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155382762
4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397397
8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153065861
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155378859
12-[9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703745
4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 174312017

Frequently Asked Questions

What is the IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 137433654) is 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c3)c3oc4ccc(-c5ccc6ccccc6c5)cc4c3n2)cc1.
What is the InChIKey of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is CGSBXZWKEMZHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-2-13-34(14-3-1)52-53-48(51-49(54-52)45-30-39(24-26-47(45)56-51)38-22-21-32-11-4-5-15-35(32)27-38)40-18-10-19-41(28-40)55-46-31-37-17-7-6-16-36(37)29-44(46)43-25-23-33-12-8-9-20-42(33)50(43)55/h1-31H.
What are the key properties of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 713.84 g/mol, XLogP of 13.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-8-naphthalen-2-yl-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).