26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene

C30H29NO4 — CID 139088037

IUPAC26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene
SMILESCc1ccc(-c2cc3nc(c2)-c2ccccc2OCCOCCOCCOc2ccccc2-3)cc1
InChIInChI=1S/C30H29NO4/c1-22-10-12-23(13-11-22)24-20-27-25-6-2-4-8-29(25)34-18-16-32-14-15-33-17-19-35-30-9-5-3-7-26(30)28(21-24)31-27/h2-13,20-21H,14-19H2,1H3
InChIKeyNIWRVDGJWWQEOI-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.20
Rot. Bonds1

About 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene

26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene (PubChem CID 139088037) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene.

Molecular Properties

Compound Name26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene
PubChem CID139088037
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene
SMILESCc1ccc(-c2cc3nc(c2)-c2ccccc2OCCOCCOCCOc2ccccc2-3)cc1
InChIInChI=1S/C30H29NO4/c1-22-10-12-23(13-11-22)24-20-27-25-6-2-4-8-29(25)34-18-16-32-14-15-33-17-19-35-30-9-5-3-7-26(30)28(21-24)31-27/h2-13,20-21H,14-19H2,1H3
InChIKeyNIWRVDGJWWQEOI-UHFFFAOYSA-N
XLogP6.20
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene with MolForge

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Related Compounds

2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)pyridine
CID 12582139
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2-pyridin-2-yl-6-[4-[4-[12,24,25-tris[4-[2-(6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]phenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]phenyl]-2-pyridinyl]pyridine
CID 177485606
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
9,9,10,10-tetramethyl-2,5,8,11,14,17-hexaoxa-9,10-disilabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 139169771
2-(4-bromophenyl)-4-(4-methylphenyl)-5H-chromeno[4,3-b]pyridine
CID 22333276
N-[4-[4-[2-(2-methoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 146337191

Frequently Asked Questions

What is the IUPAC name of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene?
The IUPAC name of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene (CID 139088037) is 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene.
What is the SMILES notation for 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene?
The canonical SMILES for 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene is Cc1ccc(-c2cc3nc(c2)-c2ccccc2OCCOCCOCCOc2ccccc2-3)cc1.
What is the InChIKey of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene?
The InChIKey is NIWRVDGJWWQEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-22-10-12-23(13-11-22)24-20-27-25-6-2-4-8-29(25)34-18-16-32-14-15-33-17-19-35-30-9-5-3-7-26(30)28(21-24)31-27/h2-13,20-21H,14-19H2,1H3.
What are the key properties of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene?
26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene has a molecular weight of 467.57 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.02,7.018,23]octacosa-1(27),2,4,6,18,20,22,24(28),25-nonaene is sourced from PubChem (CID 139088037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).