(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene

C48H60N12 — CID 139060986

IUPAC(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene
SMILESC1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2.C1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2
InChIInChI=1S/2C24H30N6/c2*1-3-19-15-21(5-1)23-27-9-13-29(23)11-8-26-18-20-4-2-6-22(16-20)24-28-10-14-30(24)12-7-25-17-19/h2*1-6,15-18,23-24,27-28H,7-14H2/b2*25-17+,26-18+/t2*23-,24+
InChIKeyNRXBNABCKPPZRV-XKGUIBORSA-N
MW805.09 g/mol
LogP4.09
Rot. Bonds

About (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene

(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene (PubChem CID 139060986) has the molecular formula C48H60N12 and a molecular weight of 805.09 g/mol. Its IUPAC name is (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene.

Molecular Properties

Compound Name(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene
PubChem CID139060986
Molecular FormulaC48H60N12
Molecular Weight805.09 g/mol
Exact Mass804.51
IUPAC Name(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene
SMILESC1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2.C1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2
InChIInChI=1S/2C24H30N6/c2*1-3-19-15-21(5-1)23-27-9-13-29(23)11-8-26-18-20-4-2-6-22(16-20)24-28-10-14-30(24)12-7-25-17-19/h2*1-6,15-18,23-24,27-28H,7-14H2/b2*25-17+,26-18+/t2*23-,24+
InChIKeyNRXBNABCKPPZRV-XKGUIBORSA-N
XLogP4.09
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene?
The IUPAC name of (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene (CID 139060986) is (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene.
What is the SMILES notation for (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene?
The canonical SMILES for (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene is C1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2.C1=N/CCN2CCN[C@@H]2c2cccc(c2)/C=N/CCN2CCN[C@H]2c2cccc/1c2.
What is the InChIKey of (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene?
The InChIKey is NRXBNABCKPPZRV-XKGUIBORSA-N. The full InChI is InChI=1S/2C24H30N6/c2*1-3-19-15-21(5-1)23-27-9-13-29(23)11-8-26-18-20-4-2-6-22(16-20)24-28-10-14-30(24)12-7-25-17-19/h2*1-6,15-18,23-24,27-28H,7-14H2/b2*25-17+,26-18+/t2*23-,24+.
What are the key properties of (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene?
(2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene has a molecular weight of 805.09 g/mol, XLogP of 4.09, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,16S)-3,6,9,17,20,23-hexazapentacyclo[23.3.1.111,15.02,6.016,20]triaconta-1(28),9,11(30),12,14,23,25(29),26-octaene is sourced from PubChem (CID 139060986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).