33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene

C32H22N4 — CID 163769871

IUPAC33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene
SMILESC1=CC2=c3cc4[nH]c(cc5nc(cc6ccc(cc(n3)C2C=C1)[nH]6)-c1ccccc1-5)=C1C=CC=CC14
InChIInChI=1S/C32H22N4/c1-3-9-23-21(7-1)27-15-19-13-14-20(33-19)16-28-22-8-2-4-10-24(22)30(35-28)18-32-26-12-6-5-11-25(26)31(36-32)17-29(23)34-27/h1-18,21,25,33,36H/b19-15+,20-16+,30-18+,31-17-
InChIKeyRZPLBJDDSNGIKC-MFECRHMQSA-N
MW462.56 g/mol
LogP5.49
Rot. Bonds

About 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene

33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene (PubChem CID 163769871) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene.

Molecular Properties

Compound Name33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene
PubChem CID163769871
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene
SMILESC1=CC2=c3cc4[nH]c(cc5nc(cc6ccc(cc(n3)C2C=C1)[nH]6)-c1ccccc1-5)=C1C=CC=CC14
InChIInChI=1S/C32H22N4/c1-3-9-23-21(7-1)27-15-19-13-14-20(33-19)16-28-22-8-2-4-10-24(22)30(35-28)18-32-26-12-6-5-11-25(26)31(36-32)17-29(23)34-27/h1-18,21,25,33,36H/b19-15+,20-16+,30-18+,31-17-
InChIKeyRZPLBJDDSNGIKC-MFECRHMQSA-N
XLogP5.49
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene?
The IUPAC name of 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene (CID 163769871) is 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene.
What is the SMILES notation for 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene?
The canonical SMILES for 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene is C1=CC2=c3cc4[nH]c(cc5nc(cc6ccc(cc(n3)C2C=C1)[nH]6)-c1ccccc1-5)=C1C=CC=CC14.
What is the InChIKey of 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene?
The InChIKey is RZPLBJDDSNGIKC-MFECRHMQSA-N. The full InChI is InChI=1S/C32H22N4/c1-3-9-23-21(7-1)27-15-19-13-14-20(33-19)16-28-22-8-2-4-10-24(22)30(35-28)18-32-26-12-6-5-11-25(26)31(36-32)17-29(23)34-27/h1-18,21,25,33,36H/b19-15+,20-16+,30-18+,31-17-.
What are the key properties of 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene?
33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene has a molecular weight of 462.56 g/mol, XLogP of 5.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 33,34,35,36-tetrazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,10,12,14,16,19(35),20,22,24,26(33),27,29,31-hexadecaene is sourced from PubChem (CID 163769871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).