18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

C42H25N3O — CID 122595484

IUPAC18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5oc6ccc7ccccc7c6c5cc4c4c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C42H25N3O/c1-3-13-28(14-4-1)34-24-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-23-33-39(25-37(32)45)46-38-22-20-27-12-8-10-18-31(27)41(33)38/h1-25H
InChIKeyGNJKVLAPLIOJAT-UHFFFAOYSA-N
MW587.68 g/mol
LogP11.11
Rot. Bonds3

About 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene (PubChem CID 122595484) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
PubChem CID122595484
Molecular FormulaC42H25N3O
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5oc6ccc7ccccc7c6c5cc4c4c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C42H25N3O/c1-3-13-28(14-4-1)34-24-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-23-33-39(25-37(32)45)46-38-22-20-27-12-8-10-18-31(27)41(33)38/h1-25H
InChIKeyGNJKVLAPLIOJAT-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

19-(4,6-diphenylpyrimidin-2-yl)-10,15-dioxa-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 118301346
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 70851555
7-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]-9-phenylbenzo[c]carbazole
CID 90269684
8-dibenzofuran-3-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142570283
7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 70851639
9-(4-naphtho[2,1-b][1]benzofuran-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 166916763
16-phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 134223333
7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-naphtho[2,1-b][1]benzofuran-10-ylbenzo[c]carbazole
CID 142571239
11-(4,6-diphenylpyrimidin-2-yl)-10-naphtho[2,1-b][1]benzofuran-8-ylbenzo[a]carbazole
CID 142571640
3-dibenzofuran-2-yl-9-(4,6-diphenylpyrimidin-2-yl)-6-phenylcarbazole
CID 163626219
12-[10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-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 163752249
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
CID 154613999

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The IUPAC name of 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene (CID 122595484) is 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5oc6ccc7ccccc7c6c5cc4c4c5ccccc5ccc43)n2)cc1.
What is the InChIKey of 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The InChIKey is GNJKVLAPLIOJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-3-13-28(14-4-1)34-24-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-23-33-39(25-37(32)45)46-38-22-20-27-12-8-10-18-31(27)41(33)38/h1-25H.
What are the key properties of 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene has a molecular weight of 587.68 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 122595484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).