3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene

C34H28N8 — CID 14893833

IUPAC3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene
SMILESC1=N/CCC/N=C/c2ccc3ccc4ccc(nc4c3n2)/C=N/CCC/N=C/c2ccc3ccc4ccc/1nc4c3n2
InChIInChI=1S/C34H28N8/c1-15-35-19-27-11-7-23-3-5-25-9-13-29(41-33(25)31(23)39-27)21-37-17-2-18-38-22-30-14-10-26-6-4-24-8-12-28(20-36-16-1)40-32(24)34(26)42-30/h3-14,19-22H,1-2,15-18H2/b35-19+,36-20+,37-21+,38-22+
InChIKeyANRYVKMMDDTBLL-NCEBZEIZSA-N
MW548.65 g/mol
LogP6.05
Rot. Bonds

About 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene

3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene (PubChem CID 14893833) has the molecular formula C34H28N8 and a molecular weight of 548.65 g/mol. Its IUPAC name is 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene.

Molecular Properties

Compound Name3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene
PubChem CID14893833
Molecular FormulaC34H28N8
Molecular Weight548.65 g/mol
Exact Mass548.24
IUPAC Name3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene
SMILESC1=N/CCC/N=C/c2ccc3ccc4ccc(nc4c3n2)/C=N/CCC/N=C/c2ccc3ccc4ccc/1nc4c3n2
InChIInChI=1S/C34H28N8/c1-15-35-19-27-11-7-23-3-5-25-9-13-29(41-33(25)31(23)39-27)21-37-17-2-18-38-22-30-14-10-26-6-4-24-8-12-28(20-36-16-1)40-32(24)34(26)42-30/h3-14,19-22H,1-2,15-18H2/b35-19+,36-20+,37-21+,38-22+
InChIKeyANRYVKMMDDTBLL-NCEBZEIZSA-N
XLogP6.05
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene with MolForge

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Related Compounds

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6,9,14,21-tetraoxa-35,38-diazaheptacyclo[24.8.4.22,5.210,13.222,25.029,37.032,36]tetratetraconta-1(35),2(44),3,5(43),10,12,22(40),23,25(39),26(38),27,29(37),30,32(36),33,41-hexadecaene
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(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene?
The IUPAC name of 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene (CID 14893833) is 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene.
What is the SMILES notation for 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene?
The canonical SMILES for 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene is C1=N/CCC/N=C/c2ccc3ccc4ccc(nc4c3n2)/C=N/CCC/N=C/c2ccc3ccc4ccc/1nc4c3n2.
What is the InChIKey of 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene?
The InChIKey is ANRYVKMMDDTBLL-NCEBZEIZSA-N. The full InChI is InChI=1S/C34H28N8/c1-15-35-19-27-11-7-23-3-5-25-9-13-29(41-33(25)31(23)39-27)21-37-17-2-18-38-22-30-14-10-26-6-4-24-8-12-28(20-36-16-1)40-32(24)34(26)42-30/h3-14,19-22H,1-2,15-18H2/b35-19+,36-20+,37-21+,38-22+.
What are the key properties of 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene?
3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene has a molecular weight of 548.65 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,20,24,35,38,39,42-octazaheptacyclo[24.8.4.49,18.029,37.032,36.012,41.015,40]dotetraconta-1(35),2,7,9(42),10,12(41),13,15(40),16,18(39),19,24,26(38),27,29(37),30,32(36),33-octadecaene is sourced from PubChem (CID 14893833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).