2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C52H29N3O2 — CID 167424319

IUPAC2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4oc5ccc6ccccc6c5c4c3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H29N3O2/c1-2-15-33(16-3-1)48-51-49(38-20-10-11-21-43(38)56-51)54-52(53-48)34-28-39-45-35-17-7-4-14-32(35)24-27-44(45)57-50(39)42(29-34)55-40-25-22-30-12-5-8-18-36(30)46(40)47-37-19-9-6-13-31(37)23-26-41(47)55/h1-29H
InChIKeyLNLKRMPQYDGTCN-UHFFFAOYSA-N
MW727.82 g/mol
LogP14.17
Rot. Bonds3

About 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167424319) has the molecular formula C52H29N3O2 and a molecular weight of 727.82 g/mol. Its IUPAC name is 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID167424319
Molecular FormulaC52H29N3O2
Molecular Weight727.82 g/mol
Exact Mass727.23
IUPAC Name2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4oc5ccc6ccccc6c5c4c3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H29N3O2/c1-2-15-33(16-3-1)48-51-49(38-20-10-11-21-43(38)56-51)54-52(53-48)34-28-39-45-35-17-7-4-14-32(35)24-27-44(45)57-50(39)42(29-34)55-40-25-22-30-12-5-8-18-36(30)46(40)47-37-19-9-6-13-31(37)23-26-41(47)55/h1-29H
InChIKeyLNLKRMPQYDGTCN-UHFFFAOYSA-N
XLogP14.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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
4-phenyl-2-[2-(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)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130333967
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745
5-[10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 167424160
13-phenyl-15-(4-phenylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128802
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-yl]-10-phenylbenzo[c]carbazole
CID 166495798
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
4-phenyl-2-[8-(10-phenylbenzo[c]carbazol-7-yl)-3,4-dihydrodibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 166701992
12-[2-[4,6-di(phenanthren-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700819
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670

Frequently Asked Questions

What is the IUPAC name of 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 167424319) is 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4oc5ccc6ccccc6c5c4c3)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LNLKRMPQYDGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3O2/c1-2-15-33(16-3-1)48-51-49(38-20-10-11-21-43(38)56-51)54-52(53-48)34-28-39-45-35-17-7-4-14-32(35)24-27-44(45)57-50(39)42(29-34)55-40-25-22-30-12-5-8-18-36(30)46(40)47-37-19-9-6-13-31(37)23-26-41(47)55/h1-29H.
What are the key properties of 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.82 g/mol, XLogP of 14.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(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)naphtho[2,1-b][1]benzofuran-10-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167424319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).