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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine

C40H23N3O — CID 155283193

IUPAC2-(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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)nc4oc5ccccc5c34)cccc2c1
InChIInChI=1S/C40H23N3O/c1-4-14-27-24(10-1)13-9-18-30(27)37-36-31-17-7-8-19-34(31)44-39(36)42-40(41-37)43-33-23-21-25-11-2-5-15-28(25)35(33)32-22-20-26-12-3-6-16-29(26)38(32)43/h1-23H
InChIKeyPPFZEGLHMBGDCR-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.60
Rot. Bonds2

About 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine

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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 155283193) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID155283193
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name2-(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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)nc4oc5ccccc5c34)cccc2c1
InChIInChI=1S/C40H23N3O/c1-4-14-27-24(10-1)13-9-18-30(27)37-36-31-17-7-8-19-34(31)44-39(36)42-40(41-37)43-33-23-21-25-11-2-5-15-28(25)35(33)32-22-20-26-12-3-6-16-29(26)38(32)43/h1-23H
InChIKeyPPFZEGLHMBGDCR-UHFFFAOYSA-N
XLogP10.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 162472983
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazol-5-yl]-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 163430992
4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163659274
2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 164829523
8-dibenzofuran-3-yl-7-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 142569722
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821324
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
2-(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)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163454838
8-dibenzofuran-3-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142570283
12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163629647
8-dibenzofuran-2-yl-7-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142571784
4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163619640

Frequently Asked Questions

What is the IUPAC name of 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine (CID 155283193) is 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(-c3nc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)nc4oc5ccccc5c34)cccc2c1.
What is the InChIKey of 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is PPFZEGLHMBGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-4-14-27-24(10-1)13-9-18-30(27)37-36-31-17-7-8-19-34(31)44-39(36)42-40(41-37)43-33-23-21-25-11-2-5-15-28(25)35(33)32-22-20-26-12-3-6-16-29(26)38(32)43/h1-23H.
What are the key properties of 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine?
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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 561.64 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 155283193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).