13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione

C28H24N4O6 — CID 23253632

IUPAC13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione
SMILESO=C1c2cccc(n2)OCCOCCOCCOc2cccc(n2)C(=O)c2cccc(n2)-c2cccc1n2
InChIInChI=1S/C28H24N4O6/c33-27-21-7-1-5-19(29-21)20-6-2-8-22(30-20)28(34)24-10-4-12-26(32-24)38-18-16-36-14-13-35-15-17-37-25-11-3-9-23(27)31-25/h1-12H,13-18H2
InChIKeyDNLFVNUKBWWOQJ-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.20
Rot. Bonds

About 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione

13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione (PubChem CID 23253632) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione.

Molecular Properties

Compound Name13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione
PubChem CID23253632
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione
SMILESO=C1c2cccc(n2)OCCOCCOCCOc2cccc(n2)C(=O)c2cccc(n2)-c2cccc1n2
InChIInChI=1S/C28H24N4O6/c33-27-21-7-1-5-19(29-21)20-6-2-8-22(30-20)28(34)24-10-4-12-26(32-24)38-18-16-36-14-13-35-15-17-37-25-11-3-9-23(27)31-25/h1-12H,13-18H2
InChIKeyDNLFVNUKBWWOQJ-UHFFFAOYSA-N
XLogP3.20
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione with MolForge

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Related Compounds

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CID 100941709
17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione
CID 59592019
1a,31,34,37,40,43,46,49,83,86,89,92,95,98-tetradecaoxa-9a,10a,12a,13a,18a,19a,21a,22a-octazapentadecacyclo[100.2.2.227,30.250,53.279,82.12,6.17,11.112,16.117,21.122,26.154,58.159,63.164,68.169,73.174,78]docosahecta-1(4a),2(22a),2a(3a),3,5,5a(6a),7,7a(8a),9,9a(78),10a(69),11(21a),11a(68),12(20a),12a(63),13,13a(54),14a(53),15,15a(50),16a(30),17(19a),17a(27),18,18a(26),20,22,24,28,51,55,57,59,61,64,66,70,72,74,76,79,81-dotetracontaene
CID 135034964
4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene
CID 139047953
2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene
CID 11228758
3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione
CID 102050725
36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione
CID 102340443
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CID 102236242
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CID 13353178
1,4-dioxane;1,4-dioxane-2,3-dione
CID 159785503
10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene
CID 101460140
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

Frequently Asked Questions

What is the IUPAC name of 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione?
The IUPAC name of 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione (CID 23253632) is 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione.
What is the SMILES notation for 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione?
The canonical SMILES for 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione is O=C1c2cccc(n2)OCCOCCOCCOc2cccc(n2)C(=O)c2cccc(n2)-c2cccc1n2.
What is the InChIKey of 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione?
The InChIKey is DNLFVNUKBWWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c33-27-21-7-1-5-19(29-21)20-6-2-8-22(30-20)28(34)24-10-4-12-26(32-24)38-18-16-36-14-13-35-15-17-37-25-11-3-9-23(27)31-25/h1-12H,13-18H2.
What are the key properties of 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione?
13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione has a molecular weight of 512.52 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19,22-tetraoxa-33,34,35,36-tetrazapentacyclo[27.3.1.12,6.18,12.123,27]hexatriaconta-1(33),2(36),3,5,8(35),9,11,23,25,27(34),29,31-dodecaene-7,28-dione is sourced from PubChem (CID 23253632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).