12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

C43H26N4O — CID 118488607

IUPAC12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)nc3)n2)cc1
InChIInChI=1S/C43H26N4O/c1-3-11-27(12-4-1)36-25-37(28-13-5-2-6-14-28)46-43(45-36)31-19-20-42(44-26-31)47-38-22-30-16-8-7-15-29(30)21-33(38)34-24-41-35(23-39(34)47)32-17-9-10-18-40(32)48-41/h1-26H
InChIKeyAGGHRQYRVCGSBP-UHFFFAOYSA-N
MW614.71 g/mol
LogP11.02
Rot. Bonds4

About 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (PubChem CID 118488607) has the molecular formula C43H26N4O and a molecular weight of 614.71 g/mol. Its IUPAC name is 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
PubChem CID118488607
Molecular FormulaC43H26N4O
Molecular Weight614.71 g/mol
Exact Mass614.21
IUPAC Name12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)nc3)n2)cc1
InChIInChI=1S/C43H26N4O/c1-3-11-27(12-4-1)36-25-37(28-13-5-2-6-14-28)46-43(45-36)31-19-20-42(44-26-31)47-38-22-30-16-8-7-15-29(30)21-33(38)34-24-41-35(23-39(34)47)32-17-9-10-18-40(32)48-41/h1-26H
InChIKeyAGGHRQYRVCGSBP-UHFFFAOYSA-N
XLogP11.02
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene with MolForge

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Related Compounds

12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 160930895
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118488603
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzofuro[3,2-b]carbazole
CID 118502539
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118488600
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
6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole
CID 118488614
5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340643
12-[3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-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 166700220
11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340496
5-[4-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2-phenylnaphthalen-1-yl]benzo[b]carbazole
CID 155450030
12-(5-dibenzofuran-1-yl-2-pyridinyl)-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene;11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 159915840

Frequently Asked Questions

What is the IUPAC name of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?
The IUPAC name of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (CID 118488607) is 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?
The canonical SMILES for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)nc3)n2)cc1.
What is the InChIKey of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?
The InChIKey is AGGHRQYRVCGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O/c1-3-11-27(12-4-1)36-25-37(28-13-5-2-6-14-28)46-43(45-36)31-19-20-42(44-26-31)47-38-22-30-16-8-7-15-29(30)21-33(38)34-24-41-35(23-39(34)47)32-17-9-10-18-40(32)48-41/h1-26H.
What are the key properties of 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?
12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene has a molecular weight of 614.71 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is sourced from PubChem (CID 118488607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).