1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene

C45H39N7 — CID 123951675

IUPAC1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene
SMILESC=CC=C(C=C)C1=NN2c3ccc4cc3C(CC)(C4)C3=C(C2N1c1ccccc1)C1N(C)c2cnc(-c4ccccc4C)nc2N1c1ccccc13
InChIInChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)45(8-3,26-29)39-33-21-14-15-22-35(33)51-42-37(27-46-40(47-42)32-20-13-12-17-28(32)4)49(5)43(51)38(39)44(52)50(41)31-18-10-9-11-19-31/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3
InChIKeyOEIHZFMUWMZWSI-UHFFFAOYSA-N
MW677.86 g/mol
LogP9.32
Rot. Bonds6

About 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene

1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene (PubChem CID 123951675) has the molecular formula C45H39N7 and a molecular weight of 677.86 g/mol. Its IUPAC name is 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene.

Molecular Properties

Compound Name1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene
PubChem CID123951675
Molecular FormulaC45H39N7
Molecular Weight677.86 g/mol
Exact Mass677.33
IUPAC Name1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene
SMILESC=CC=C(C=C)C1=NN2c3ccc4cc3C(CC)(C4)C3=C(C2N1c1ccccc1)C1N(C)c2cnc(-c4ccccc4C)nc2N1c1ccccc13
InChIInChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)45(8-3,26-29)39-33-21-14-15-22-35(33)51-42-37(27-46-40(47-42)32-20-13-12-17-28(32)4)49(5)43(51)38(39)44(52)50(41)31-18-10-9-11-19-31/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3
InChIKeyOEIHZFMUWMZWSI-UHFFFAOYSA-N
XLogP9.32
TPSA51.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene with MolForge

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Related Compounds

(10Z)-10-[1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-3-phenyl-3,5,6-triazatetracyclo[8.3.1.02,6.07,12]tetradeca-4,7(12),8,10-tetraen-13-ylidene]-11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indole
CID 163554644
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]
CID 145283549
5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
CID 123696714
3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013989
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123650809
5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
CID 123657673
3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013986
2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
CID 158102445
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene?
The IUPAC name of 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene (CID 123951675) is 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene.
What is the SMILES notation for 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene?
The canonical SMILES for 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene is C=CC=C(C=C)C1=NN2c3ccc4cc3C(CC)(C4)C3=C(C2N1c1ccccc1)C1N(C)c2cnc(-c4ccccc4C)nc2N1c1ccccc13.
What is the InChIKey of 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene?
The InChIKey is OEIHZFMUWMZWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)45(8-3,26-29)39-33-21-14-15-22-35(33)51-42-37(27-46-40(47-42)32-20-13-12-17-28(32)4)49(5)43(51)38(39)44(52)50(41)31-18-10-9-11-19-31/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3.
What are the key properties of 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene?
1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene has a molecular weight of 677.86 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-21-hexa-1,3,5-trien-3-yl-16-methyl-12-(2-methylphenyl)-20-phenyl-9,11,13,16,20,22,23-heptazaoctacyclo[25.2.1.02,18.03,8.09,17.010,15.019,23.024,29]triaconta-2(18),3,5,7,10,12,14,21,24(29),25,27-undecaene is sourced from PubChem (CID 123951675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).