20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

C50H29N3O2 — CID 126718537

IUPAC20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2cccc(-c3nc(-c4ccccc4)c4c(n3)oc3ccccc34)c2)cc1
InChIInChI=1S/C50H29N3O2/c1-3-12-30(13-4-1)32-23-25-42-40(27-32)41-29-39-33(22-24-37-36-18-7-9-20-44(36)54-48(37)39)28-43(41)53(42)35-17-11-16-34(26-35)49-51-47(31-14-5-2-6-15-31)46-38-19-8-10-21-45(38)55-50(46)52-49/h1-29H
InChIKeyGEXLDXFYZZWGEQ-UHFFFAOYSA-N
MW703.80 g/mol
LogP13.53
Rot. Bonds4

About 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (PubChem CID 126718537) has the molecular formula C50H29N3O2 and a molecular weight of 703.80 g/mol. Its IUPAC name is 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
PubChem CID126718537
Molecular FormulaC50H29N3O2
Molecular Weight703.80 g/mol
Exact Mass703.23
IUPAC Name20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2cccc(-c3nc(-c4ccccc4)c4c(n3)oc3ccccc34)c2)cc1
InChIInChI=1S/C50H29N3O2/c1-3-12-30(13-4-1)32-23-25-42-40(27-32)41-29-39-33(22-24-37-36-18-7-9-20-44(36)54-48(37)39)28-43(41)53(42)35-17-11-16-34(26-35)49-51-47(31-14-5-2-6-15-31)46-38-19-8-10-21-45(38)55-50(46)52-49/h1-29H
InChIKeyGEXLDXFYZZWGEQ-UHFFFAOYSA-N
XLogP13.53
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene with MolForge

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Related Compounds

22-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-19-(9-phenylcarbazol-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 126621816
7-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 130333597
9,9-dimethyl-16-phenyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene;9,9-dimethyl-16-(3-phenylphenyl)-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene;9,9-dimethyl-16-pyren-4-yl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene;20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 159811110
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 163495348
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
4-phenyl-6,14-bis(3-phenylphenyl)-9-oxa-5,7,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176726026
2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 170529246
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 118229635
3-dibenzofuran-3-yl-9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164998334
3-dibenzofuran-3-yl-9-[3-[6-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-4-[4-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 126631957
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587

Frequently Asked Questions

What is the IUPAC name of 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (CID 126718537) is 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is c1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2cccc(-c3nc(-c4ccccc4)c4c(n3)oc3ccccc34)c2)cc1.
What is the InChIKey of 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The InChIKey is GEXLDXFYZZWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2/c1-3-12-30(13-4-1)32-23-25-42-40(27-32)41-29-39-33(22-24-37-36-18-7-9-20-44(36)54-48(37)39)28-43(41)53(42)35-17-11-16-34(26-35)49-51-47(31-14-5-2-6-15-31)46-38-19-8-10-21-45(38)55-50(46)52-49/h1-29H.
What are the key properties of 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 703.80 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-phenyl-16-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 126718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).