(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene

C36H24N4 — CID 87483054

IUPAC(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene
SMILESC1=CC2=C3C=C4N=C(C=c5[nH]c(c6ccccc56)=CC5=NC(=CC(N3)[C@H]2C=C1)c1ccccc15)c1ccccc14
InChIInChI=1S/C36H24N4/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29/h1-21,29,37,40H/t21-,29?/m0/s1
InChIKeyPGJOTCHPYYWSTM-TYKNXJODSA-N
MW512.62 g/mol
LogP5.40
Rot. Bonds

About (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene

(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene (PubChem CID 87483054) has the molecular formula C36H24N4 and a molecular weight of 512.62 g/mol. Its IUPAC name is (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene.

Molecular Properties

Compound Name(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene
PubChem CID87483054
Molecular FormulaC36H24N4
Molecular Weight512.62 g/mol
Exact Mass512.20
IUPAC Name(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene
SMILESC1=CC2=C3C=C4N=C(C=c5[nH]c(c6ccccc56)=CC5=NC(=CC(N3)[C@H]2C=C1)c1ccccc15)c1ccccc14
InChIInChI=1S/C36H24N4/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29/h1-21,29,37,40H/t21-,29?/m0/s1
InChIKeyPGJOTCHPYYWSTM-TYKNXJODSA-N
XLogP5.40
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene?
The IUPAC name of (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene (CID 87483054) is (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene.
What is the SMILES notation for (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene?
The canonical SMILES for (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene is C1=CC2=C3C=C4N=C(C=c5[nH]c(c6ccccc56)=CC5=NC(=CC(N3)[C@H]2C=C1)c1ccccc15)c1ccccc14.
What is the InChIKey of (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene?
The InChIKey is PGJOTCHPYYWSTM-TYKNXJODSA-N. The full InChI is InChI=1S/C36H24N4/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29/h1-21,29,37,40H/t21-,29?/m0/s1.
What are the key properties of (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene?
(31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene has a molecular weight of 512.62 g/mol, XLogP of 5.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (31S)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,32,34-octadecaene is sourced from PubChem (CID 87483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).