1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

C33H31N3 — CID 174354376

IUPAC1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESC=C/C(=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccccc12)N1CCCN2CCCN=C21
InChIInChI=1S/C33H31N3/c1-3-24(36-21-11-20-35-19-10-18-34-32(35)36)22-31-23(2)25-12-4-7-15-28(25)33(31)29-16-8-5-13-26(29)27-14-6-9-17-30(27)33/h3-9,12-17,22H,1,10-11,18-21H2,2H3/b24-22+
InChIKeyQXJHFNKVKHDWFA-ZNTNEXAZSA-N
MW469.63 g/mol
LogP6.63
Rot. Bonds3

About 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (PubChem CID 174354376) has the molecular formula C33H31N3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
PubChem CID174354376
Molecular FormulaC33H31N3
Molecular Weight469.63 g/mol
Exact Mass469.25
IUPAC Name1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESC=C/C(=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccccc12)N1CCCN2CCCN=C21
InChIInChI=1S/C33H31N3/c1-3-24(36-21-11-20-35-19-10-18-34-32(35)36)22-31-23(2)25-12-4-7-15-28(25)33(31)29-16-8-5-13-26(29)27-14-6-9-17-30(27)33/h3-9,12-17,22H,1,10-11,18-21H2,2H3/b24-22+
InChIKeyQXJHFNKVKHDWFA-ZNTNEXAZSA-N
XLogP6.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine with MolForge

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Related Compounds

1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine
CID 171758275
3'-methyl-2'-(2-methylbut-1-enyl)spiro[fluorene-9,1'-indene]
CID 123767727
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
7-(9,9'-spirobi[fluorene]-2-yl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
CID 171758272
N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
CID 167084055
2-phenyl-9-[2,2',7'-tris(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-9,9'-spirobi[fluorene]-4-yl]-1,10-phenanthroline
CID 169322109
2-ethenyl-3-methyl-1,1-diphenylindene
CID 142104314
10-[1-[6'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]-3'-methylspiro[1,3-dihydroindene-2,1'-indene]-2'-yl]buta-1,3-dien-2-yl]-9,9-dimethylacridine
CID 91044338
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
5-[6-[(E)-2-[2'-[(E)-2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1',3-dimethyl-2-[(Z)-prop-1-enyl]-1,3'-spirobi[indene]-5'-yl]ethenyl]naphthalen-2-yl]-10-phenylphenazine
CID 143984363
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The IUPAC name of 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (CID 174354376) is 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.
What is the SMILES notation for 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The canonical SMILES for 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is C=C/C(=C\C1=C(C)c2ccccc2C12c1ccccc1-c1ccccc12)N1CCCN2CCCN=C21.
What is the InChIKey of 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The InChIKey is QXJHFNKVKHDWFA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C33H31N3/c1-3-24(36-21-11-20-35-19-10-18-34-32(35)36)22-31-23(2)25-12-4-7-15-28(25)33(31)29-16-8-5-13-26(29)27-14-6-9-17-30(27)33/h3-9,12-17,22H,1,10-11,18-21H2,2H3/b24-22+.
What are the key properties of 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine has a molecular weight of 469.63 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-(3'-methylspiro[fluorene-9,1'-indene]-2'-yl)buta-1,3-dien-2-yl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is sourced from PubChem (CID 174354376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).