(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene

C38H40N4 — CID 10257057

IUPAC(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
SMILESC/C=C1\CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C\C
InChIInChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3+,24-4+,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyXISKMNBBUQQBBE-GAXMUYHVSA-N
MW552.77 g/mol
LogP6.13
Rot. Bonds

About (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene

(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene (PubChem CID 10257057) has the molecular formula C38H40N4 and a molecular weight of 552.77 g/mol. Its IUPAC name is (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene.

Molecular Properties

Compound Name(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
PubChem CID10257057
Molecular FormulaC38H40N4
Molecular Weight552.77 g/mol
Exact Mass552.33
IUPAC Name(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
SMILESC/C=C1\CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C\C
InChIInChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3+,24-4+,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyXISKMNBBUQQBBE-GAXMUYHVSA-N
XLogP6.13
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The IUPAC name of (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene (CID 10257057) is (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene.
What is the SMILES notation for (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The canonical SMILES for (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene is C/C=C1\CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C\C.
What is the InChIKey of (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The InChIKey is XISKMNBBUQQBBE-GAXMUYHVSA-N. The full InChI is InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3+,24-4+,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1.
What are the key properties of (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
(1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene has a molecular weight of 552.77 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9Z,11S,13S,17R,25Z,27S,28Z,33S,35S,36S,38Z)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene is sourced from PubChem (CID 10257057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).