(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

C45H39N7 — CID 163554644

IUPAC(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
SMILESC=C/C=C(\C=C)C1=NN2c3ccc4cc3/C(=C3\c5ccccc5N5c6cnc(-c7ccccc7C)nc6N(C)C35)C(CC)(C4)C2N1c1ccccc1
InChIInChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)39(45(8-3,26-29)44(52)50(41)31-18-10-9-11-19-31)38-33-21-14-15-22-35(33)51-37-27-46-40(32-20-13-12-17-28(32)4)47-42(37)49(5)43(38)51/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3/b30-16+,39-38-
InChIKeyFLZHRBSLUAHERF-UPVQRCBUSA-N
MW677.86 g/mol
LogP9.52
Rot. Bonds6

About (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

(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 (PubChem CID 163554644) has the molecular formula C45H39N7 and a molecular weight of 677.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163554644
Molecular FormulaC45H39N7
Molecular Weight677.86 g/mol
Exact Mass677.33
IUPAC Name(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
SMILESC=C/C=C(\C=C)C1=NN2c3ccc4cc3/C(=C3\c5ccccc5N5c6cnc(-c7ccccc7C)nc6N(C)C35)C(CC)(C4)C2N1c1ccccc1
InChIInChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)39(45(8-3,26-29)44(52)50(41)31-18-10-9-11-19-31)38-33-21-14-15-22-35(33)51-37-27-46-40(32-20-13-12-17-28(32)4)47-42(37)49(5)43(38)51/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3/b30-16+,39-38-
InChIKeyFLZHRBSLUAHERF-UPVQRCBUSA-N
XLogP9.52
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 ≤ 59.52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
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
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
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
20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene
CID 163833980
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
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
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 126497165
1-[2-(2-methylphenyl)pyrimidin-5-yl]cyclopropan-1-ol
CID 84790978

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(\C=C)C1=NN2c3ccc4cc3/C(=C3\c5ccccc5N5c6cnc(-c7ccccc7C)nc6N(C)C35)C(CC)(C4)C2N1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FLZHRBSLUAHERF-UPVQRCBUSA-N. The full InChI is InChI=1S/C45H39N7/c1-6-16-30(7-2)41-48-52-36-24-23-29-25-34(36)39(45(8-3,26-29)44(52)50(41)31-18-10-9-11-19-31)38-33-21-14-15-22-35(33)51-37-27-46-40(32-20-13-12-17-28(32)4)47-42(37)49(5)43(38)51/h6-7,9-25,27,43-44H,1-2,8,26H2,3-5H3/b30-16+,39-38-.
What are the key properties of (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?
(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 has a molecular weight of 677.86 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163554644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).