acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine

C33H44N8 — CID 142140538

IUPACacetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine
SMILESC#C.C=C/C(=C/N1C=CN(/C=C2/C=CC(C3=N/C(=C\N4C=CN(CC)C4)C=C3)=N2)C1)N/C(C)=C\C(C)=N\CC.CC
InChIInChI=1S/C29H36N8.C2H6.C2H2/c1-6-25(31-24(5)17-23(4)30-7-2)18-35-15-16-37(22-35)20-27-10-12-29(33-27)28-11-9-26(32-28)19-36-14-13-34(8-3)21-36;2*1-2/h6,9-20,31H,1,7-8,21-22H2,2-5H3;1-2H3;1-2H/b24-17-,25-18-,26-19-,27-20-,30-23+;;
InChIKeyKHLYKBZLDUFPDV-BHIIUBNISA-N
MW552.77 g/mol
LogP6.08
Rot. Bonds10

About acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine

acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine (PubChem CID 142140538) has the molecular formula C33H44N8 and a molecular weight of 552.77 g/mol. Its IUPAC name is acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine.

Molecular Properties

Compound Nameacetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine
PubChem CID142140538
Molecular FormulaC33H44N8
Molecular Weight552.77 g/mol
Exact Mass552.37
IUPAC Nameacetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine
SMILESC#C.C=C/C(=C/N1C=CN(/C=C2/C=CC(C3=N/C(=C\N4C=CN(CC)C4)C=C3)=N2)C1)N/C(C)=C\C(C)=N\CC.CC
InChIInChI=1S/C29H36N8.C2H6.C2H2/c1-6-25(31-24(5)17-23(4)30-7-2)18-35-15-16-37(22-35)20-27-10-12-29(33-27)28-11-9-26(32-28)19-36-14-13-34(8-3)21-36;2*1-2/h6,9-20,31H,1,7-8,21-22H2,2-5H3;1-2H3;1-2H/b24-17-,25-18-,26-19-,27-20-,30-23+;;
InChIKeyKHLYKBZLDUFPDV-BHIIUBNISA-N
XLogP6.08
TPSA62.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7Z,11Z,16Z)-1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
CID 9858182
1,18,22,23,24-Pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-2,4,6,8(23),9,11,13(22),14,16,19-decaene
CID 9922817
12,15,25,26,28,29-Hexazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5(29),6,8,10,13,16,18,20,22(25),23-dodecaene
CID 10110202
1,23,27,28,29,30-Hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,8(29),9,11,13(28),14,16,18(27),19,21,24-tridecaene
CID 10178481
(2Z,6Z,12Z,16Z,21Z)-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
CID 10200725
1,13,16,28,32,33,35,36-Octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-2,4,6(36),7,9,11,14,17,19,21,23(32),24,26,29-tetradecaene
CID 10227218
7,10,22,25,30,32,33,35-Octazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1(30),2(35),3,5,8,11,13,15,17(32),18,20,23,26,28-tetradecaene
CID 10276217
7,10,17,20,25,27,29-Heptazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,8,11,13,15,18,21,23-undecaene
CID 10293199
7,10,21,24,29,31,32,34-Octazaheptacyclo[24.2.1.12,5.17,10.112,15.116,19.121,24]tetratriaconta-1(29),2(34),3,5,8,11,13,15,17,19,22,25,27-tridecaene
CID 20816054
(2Z,6Z,12Z,16Z,21Z)-14,20-diethyl-15,19-dimethyl-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
CID 20816098
CID 60018319
CID 60018319
CID 60018327
CID 60018327

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine?
The IUPAC name of acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine (CID 142140538) is acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine.
What is the SMILES notation for acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine?
The canonical SMILES for acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine is C#C.C=C/C(=C/N1C=CN(/C=C2/C=CC(C3=N/C(=C\N4C=CN(CC)C4)C=C3)=N2)C1)N/C(C)=C\C(C)=N\CC.CC.
What is the InChIKey of acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine?
The InChIKey is KHLYKBZLDUFPDV-BHIIUBNISA-N. The full InChI is InChI=1S/C29H36N8.C2H6.C2H2/c1-6-25(31-24(5)17-23(4)30-7-2)18-35-15-16-37(22-35)20-27-10-12-29(33-27)28-11-9-26(32-28)19-36-14-13-34(8-3)21-36;2*1-2/h6,9-20,31H,1,7-8,21-22H2,2-5H3;1-2H3;1-2H/b24-17-,25-18-,26-19-,27-20-,30-23+;;.
What are the key properties of acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine?
acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine has a molecular weight of 552.77 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(Z)-N-[(1Z)-1-[3-[(Z)-[5-[(5Z)-5-[(3-ethyl-2H-imidazol-1-yl)methylidene]pyrrol-2-yl]pyrrol-2-ylidene]methyl]-2H-imidazol-1-yl]buta-1,3-dien-2-yl]-4-ethyliminopent-2-en-2-amine is sourced from PubChem (CID 142140538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).