(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane

C40H45BN4O2 — CID 142370257

IUPAC(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c(=C/C)/c(=C\C)ccc32)n1.CC
InChIInChI=1S/C38H39BN4O2.C2H6/c1-9-16-26(17-10-2)34-40-35(27-18-14-13-15-19-27)42-36(41-34)43-31-23-21-28(39-44-37(5,6)38(7,8)45-39)24-30(31)33-29(12-4)25(11-3)20-22-32(33)43;1-2/h9-24H,1H2,2-8H3;1-2H3/b17-10-,25-11-,26-16+,29-12+;
InChIKeyFCSJCYDXFBHZDL-FHHDTDOGSA-N
MW624.64 g/mol
LogP7.71
Rot. Bonds6

About (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane

(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane (PubChem CID 142370257) has the molecular formula C40H45BN4O2 and a molecular weight of 624.64 g/mol. Its IUPAC name is (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane.

Molecular Properties

Compound Name(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
PubChem CID142370257
Molecular FormulaC40H45BN4O2
Molecular Weight624.64 g/mol
Exact Mass624.36
IUPAC Name(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c(=C/C)/c(=C\C)ccc32)n1.CC
InChIInChI=1S/C38H39BN4O2.C2H6/c1-9-16-26(17-10-2)34-40-35(27-18-14-13-15-19-27)42-36(41-34)43-31-23-21-28(39-44-37(5,6)38(7,8)45-39)24-30(31)33-29(12-4)25(11-3)20-22-32(33)43;1-2/h9-24H,1H2,2-8H3;1-2H3/b17-10-,25-11-,26-16+,29-12+;
InChIKeyFCSJCYDXFBHZDL-FHHDTDOGSA-N
XLogP7.71
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
(3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 142461155
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145257430
1-bromo-3-(3-bromophenyl)benzene;3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;2-phenyl-4,6-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159669749
18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 154976982
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
CID 144884391
8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one
CID 155131112
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 142425283
3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159727962
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?
The IUPAC name of (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane (CID 142370257) is (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane.
What is the SMILES notation for (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?
The canonical SMILES for (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane is C=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c(=C/C)/c(=C\C)ccc32)n1.CC.
What is the InChIKey of (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?
The InChIKey is FCSJCYDXFBHZDL-FHHDTDOGSA-N. The full InChI is InChI=1S/C38H39BN4O2.C2H6/c1-9-16-26(17-10-2)34-40-35(27-18-14-13-15-19-27)42-36(41-34)43-31-23-21-28(39-44-37(5,6)38(7,8)45-39)24-30(31)33-29(12-4)25(11-3)20-22-32(33)43;1-2/h9-24H,1H2,2-8H3;1-2H3/b17-10-,25-11-,26-16+,29-12+;.
What are the key properties of (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane?
(3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane has a molecular weight of 624.64 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3,4-di(ethylidene)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane is sourced from PubChem (CID 142370257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).