2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine

C48H29N3O — CID 146391999

IUPAC2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4c(-c5ccccc5)nc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)nc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C48H29N3O/c1-4-14-30(15-5-1)38-28-41-43(29-39(38)31-16-6-2-7-17-31)52-47-44(33-19-8-3-9-20-33)49-48(50-45(41)47)51-42-27-35-22-11-10-21-34(35)26-40(42)37-25-24-32-18-12-13-23-36(32)46(37)51/h1-29H
InChIKeyKSRQRIFKSITBHH-UHFFFAOYSA-N
MW663.78 g/mol
LogP12.78
Rot. Bonds4

About 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine

2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146391999) has the molecular formula C48H29N3O and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146391999
Molecular FormulaC48H29N3O
Molecular Weight663.78 g/mol
Exact Mass663.23
IUPAC Name2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4c(-c5ccccc5)nc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)nc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C48H29N3O/c1-4-14-30(15-5-1)38-28-41-43(29-39(38)31-16-6-2-7-17-31)52-47-44(33-19-8-3-9-20-33)49-48(50-45(41)47)51-42-27-35-22-11-10-21-34(35)26-40(42)37-25-24-32-18-12-13-23-36(32)46(37)51/h1-29H
InChIKeyKSRQRIFKSITBHH-UHFFFAOYSA-N
XLogP12.78
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(3-azaheptacyclo[14.10.1.02,14.04,13.05,10.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163427482
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
15-phenyl-13-(10-phenylbenzo[c]carbazol-7-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371134
2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
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
2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134403767
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
4-naphtho[2,1-b][1]benzofuran-8-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142571530
4-(3-dibenzofuran-4-ylphenyl)-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole;propane
CID 142569467
12-(13-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
CID 170371290
4-dibenzofuran-4-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142570823
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 146391999) is 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc3oc4c(-c5ccccc5)nc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)nc4c3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KSRQRIFKSITBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O/c1-4-14-30(15-5-1)38-28-41-43(29-39(38)31-16-6-2-7-17-31)52-47-44(33-19-8-3-9-20-33)49-48(50-45(41)47)51-42-27-35-22-11-10-21-34(35)26-40(42)37-25-24-32-18-12-13-23-36(32)46(37)51/h1-29H.
What are the key properties of 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine?
2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 663.78 g/mol, XLogP of 12.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).