4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene

C36H40N4O — CID 15301785

IUPAC4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3ccc(cc4[nH]c(cc5nc2C(C)=C5CC)c(CC)c4C)o3)c(C)c1CC
InChIInChI=1S/C36H40N4O/c1-9-25-19(5)29-15-23-13-14-24(41-23)16-30-20(6)26(10-2)32(38-30)18-34-28(12-4)22(8)36(40-34)35-21(7)27(11-3)33(39-35)17-31(25)37-29/h13-18,37-38H,9-12H2,1-8H3/b23-15-,24-16-,29-15-,30-16-,31-17-,32-18-,33-17-,34-18-,36-35-
InChIKeyZHMQBAZJLOGEGH-JVKDSJNBSA-N
MW544.74 g/mol
LogP10.05
Rot. Bonds4

About 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene

4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene (PubChem CID 15301785) has the molecular formula C36H40N4O and a molecular weight of 544.74 g/mol. Its IUPAC name is 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
PubChem CID15301785
Molecular FormulaC36H40N4O
Molecular Weight544.74 g/mol
Exact Mass544.32
IUPAC Name4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3ccc(cc4[nH]c(cc5nc2C(C)=C5CC)c(CC)c4C)o3)c(C)c1CC
InChIInChI=1S/C36H40N4O/c1-9-25-19(5)29-15-23-13-14-24(41-23)16-30-20(6)26(10-2)32(38-30)18-34-28(12-4)22(8)36(40-34)35-21(7)27(11-3)33(39-35)17-31(25)37-29/h13-18,37-38H,9-12H2,1-8H3/b23-15-,24-16-,29-15-,30-16-,31-17-,32-18-,33-17-,34-18-,36-35-
InChIKeyZHMQBAZJLOGEGH-JVKDSJNBSA-N
XLogP10.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene with MolForge

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Related Compounds

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CID 635582
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4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
CID 23404528
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CID 136851358
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CID 25082691
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 10280227
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19(24)-undecaene
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Frequently Asked Questions

What is the IUPAC name of 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene?
The IUPAC name of 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene (CID 15301785) is 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene.
What is the SMILES notation for 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene?
The canonical SMILES for 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene is CCC1=C(C)c2nc1cc1[nH]c(cc3ccc(cc4[nH]c(cc5nc2C(C)=C5CC)c(CC)c4C)o3)c(C)c1CC.
What is the InChIKey of 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene?
The InChIKey is ZHMQBAZJLOGEGH-JVKDSJNBSA-N. The full InChI is InChI=1S/C36H40N4O/c1-9-25-19(5)29-15-23-13-14-24(41-23)16-30-20(6)26(10-2)32(38-30)18-34-28(12-4)22(8)36(40-34)35-21(7)27(11-3)33(39-35)17-31(25)37-29/h13-18,37-38H,9-12H2,1-8H3/b23-15-,24-16-,29-15-,30-16-,31-17-,32-18-,33-17-,34-18-,36-35-.
What are the key properties of 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene?
4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene has a molecular weight of 544.74 g/mol, XLogP of 10.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,19,23-tetraethyl-3,9,18,24-tetramethyl-27-oxa-25,26,28,29-tetrazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene is sourced from PubChem (CID 15301785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).