5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole

C34H31BrN4 — CID 144976463

IUPAC5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole
SMILESC=C/C=C\c1c(C)n(-c2ccc(C3=NC(c4ccccc4)N=C(C(/C=C\C)=C/C)N3)cc2)c2ccc(Br)cc12
InChIInChI=1S/C34H31BrN4/c1-5-8-15-29-23(4)39(31-21-18-27(35)22-30(29)31)28-19-16-26(17-20-28)34-37-32(24(7-3)12-6-2)36-33(38-34)25-13-10-9-11-14-25/h5-22,33H,1H2,2-4H3,(H,36,37,38)/b12-6-,15-8-,24-7+
InChIKeyITXHGXKGKBRAET-FJGYQYHFSA-N
MW575.55 g/mol
LogP8.87
Rot. Bonds7

About 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole

5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole (PubChem CID 144976463) has the molecular formula C34H31BrN4 and a molecular weight of 575.55 g/mol. Its IUPAC name is 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole.

Molecular Properties

Compound Name5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole
PubChem CID144976463
Molecular FormulaC34H31BrN4
Molecular Weight575.55 g/mol
Exact Mass574.17
IUPAC Name5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole
SMILESC=C/C=C\c1c(C)n(-c2ccc(C3=NC(c4ccccc4)N=C(C(/C=C\C)=C/C)N3)cc2)c2ccc(Br)cc12
InChIInChI=1S/C34H31BrN4/c1-5-8-15-29-23(4)39(31-21-18-27(35)22-30(29)31)28-19-16-26(17-20-28)34-37-32(24(7-3)12-6-2)36-33(38-34)25-13-10-9-11-14-25/h5-22,33H,1H2,2-4H3,(H,36,37,38)/b12-6-,15-8-,24-7+
InChIKeyITXHGXKGKBRAET-FJGYQYHFSA-N
XLogP8.87
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-ethenyl-2-methyl-1-phenylindole
CID 123907696
5-bromo-2,3-dimethyl-1-(4-phenylphenyl)indole;prop-1-ene
CID 143516126
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
5-bromo-3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indole
CID 144919540
3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90352520
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 142567771
9-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-5-(N-phenylanilino)indol-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine
CID 122683227
ethene;2-methyl-N,1-diphenyl-3-[(Z)-prop-1-enyl]indol-5-amine
CID 143402088
ethane;4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-(4-methylphenyl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine;(4Z)-2-methylhepta-2,4-diene;(3Z)-2-methylpenta-1,3-diene
CID 145452794
1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile
CID 134604240
(1E,3Z)-2-[4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]penta-1,3-dien-1-amine
CID 139314463
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole?
The IUPAC name of 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole (CID 144976463) is 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole.
What is the SMILES notation for 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole?
The canonical SMILES for 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole is C=C/C=C\c1c(C)n(-c2ccc(C3=NC(c4ccccc4)N=C(C(/C=C\C)=C/C)N3)cc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole?
The InChIKey is ITXHGXKGKBRAET-FJGYQYHFSA-N. The full InChI is InChI=1S/C34H31BrN4/c1-5-8-15-29-23(4)39(31-21-18-27(35)22-30(29)31)28-19-16-26(17-20-28)34-37-32(24(7-3)12-6-2)36-33(38-34)25-13-10-9-11-14-25/h5-22,33H,1H2,2-4H3,(H,36,37,38)/b12-6-,15-8-,24-7+.
What are the key properties of 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole?
5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole has a molecular weight of 575.55 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1Z)-buta-1,3-dienyl]-1-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-2-methylindole is sourced from PubChem (CID 144976463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).