4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine

C35H20N4O — CID 146392168

IUPAC4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cncc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4ccccc4c3n2)c1
InChIInChI=1S/C35H20N4O/c1-3-10-23-18-29-27(16-21(23)8-1)28-17-22-9-2-4-11-24(22)19-30(28)39(29)35-33-32(26-13-5-6-14-31(26)40-33)37-34(38-35)25-12-7-15-36-20-25/h1-20H
InChIKeySNRHDNKMANNHJF-UHFFFAOYSA-N
MW512.57 g/mol
LogP8.84
Rot. Bonds2

About 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine

4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146392168) has the molecular formula C35H20N4O and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146392168
Molecular FormulaC35H20N4O
Molecular Weight512.57 g/mol
Exact Mass512.16
IUPAC Name4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cncc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4ccccc4c3n2)c1
InChIInChI=1S/C35H20N4O/c1-3-10-23-18-29-27(16-21(23)8-1)28-17-22-9-2-4-11-24(22)19-30(28)39(29)35-33-32(26-13-5-6-14-31(26)40-33)37-34(38-35)25-12-7-15-36-20-25/h1-20H
InChIKeySNRHDNKMANNHJF-UHFFFAOYSA-N
XLogP8.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 162140506
15-benzo[b]carbazol-5-yl-13-(3-phenylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 170371568
3-benzo[b]carbazol-5-yl-2-pyridin-4-yl-[1]benzofuro[2,3-b]pyrazine
CID 146391647
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 177271432
4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130258760
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158799010
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166916089
12-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166917707
2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466365
4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258631

Frequently Asked Questions

What is the IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine (CID 146392168) is 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine is c1cncc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4ccccc4c3n2)c1.
What is the InChIKey of 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SNRHDNKMANNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O/c1-3-10-23-18-29-27(16-21(23)8-1)28-17-22-9-2-4-11-24(22)19-30(28)39(29)35-33-32(26-13-5-6-14-31(26)40-33)37-34(38-35)25-12-7-15-36-20-25/h1-20H.
What are the key properties of 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine?
4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 512.57 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146392168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).