10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene

C43H30N4O — CID 176796384

IUPAC10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
SMILESCc1cnc(-c2cccc3c2oc2c4c(ccc23)N2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)cc1C
InChIInChI=1S/C43H30N4O/c1-27-25-34(44-26-28(27)2)33-18-11-17-31-32-23-24-39-41(43(32)48-42(31)33)46(30-15-7-4-8-16-30)38-22-12-21-37-40(38)47(39)36-20-10-9-19-35(36)45(37)29-13-5-3-6-14-29/h3-26H,1-2H3
InChIKeyZYDPKTLLWHXYFS-UHFFFAOYSA-N
MW618.74 g/mol
LogP12.30
Rot. Bonds3

About 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene

10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene (PubChem CID 176796384) has the molecular formula C43H30N4O and a molecular weight of 618.74 g/mol. Its IUPAC name is 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
PubChem CID176796384
Molecular FormulaC43H30N4O
Molecular Weight618.74 g/mol
Exact Mass618.24
IUPAC Name10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
SMILESCc1cnc(-c2cccc3c2oc2c4c(ccc23)N2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)cc1C
InChIInChI=1S/C43H30N4O/c1-27-25-34(44-26-28(27)2)33-18-11-17-31-32-23-24-39-41(43(32)48-42(31)33)46(30-15-7-4-8-16-30)38-22-12-21-37-40(38)47(39)36-20-10-9-19-35(36)45(37)29-13-5-3-6-14-29/h3-26H,1-2H3
InChIKeyZYDPKTLLWHXYFS-UHFFFAOYSA-N
XLogP12.30
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene with MolForge

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Related Compounds

2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-4,5-dimethylpyridine
CID 168829258
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
18-(4,5-dimethyl-2-pyridinyl)-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
CID 164709431
2-cyclopentyl-8-(4,5-dimethyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 140791331
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
2,4-ditert-butyl-6-[4-[3-[6-(4,5-dimethyl-2-pyridinyl)dibenzofuran-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 164760528
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694
4-tert-butyl-2-(2,3-dimethyl-[1]benzothiolo[7,6-b][1]benzofuran-9-yl)-5-methylpyridine
CID 168829853
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
8,14-diphenyl-4,18-dipyridin-2-yl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156629748

Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene (CID 176796384) is 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene is Cc1cnc(-c2cccc3c2oc2c4c(ccc23)N2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)cc1C.
What is the InChIKey of 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The InChIKey is ZYDPKTLLWHXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O/c1-27-25-34(44-26-28(27)2)33-18-11-17-31-32-23-24-39-41(43(32)48-42(31)33)46(30-15-7-4-8-16-30)38-22-12-21-37-40(38)47(39)36-20-10-9-19-35(36)45(37)29-13-5-3-6-14-29/h3-26H,1-2H3.
What are the key properties of 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene has a molecular weight of 618.74 g/mol, XLogP of 12.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dimethyl-2-pyridinyl)-15,21-diphenyl-12-oxa-1,15,21-triazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 176796384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).