[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate

C49H42N4S — CID 155470733

IUPAC[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
SMILES[H]/N=C(/SC(N)C1=CCC(C2=CC(c3ccc4c(c3)C3(C5=C4C=CCC5)c4ccccc4-c4ccccc43)N=C(c3ccccc3)N2)C=C1)C1=CCCC=C1
InChIInChI=1S/C49H42N4S/c50-46(32-13-3-1-4-14-32)54-47(51)33-25-23-31(24-26-33)44-30-45(53-48(52-44)34-15-5-2-6-16-34)35-27-28-39-38-19-9-12-22-42(38)49(43(39)29-35)40-20-10-7-17-36(40)37-18-8-11-21-41(37)49/h2-3,5-11,13-21,23,25-31,45,47,50H,1,4,12,22,24,51H2,(H,52,53)/b50-46+
InChIKeyLYPCNYWQFMMHQX-DTXUWMCOSA-N
MW718.97 g/mol
LogP10.87
Rot. Bonds6

About [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate

[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate (PubChem CID 155470733) has the molecular formula C49H42N4S and a molecular weight of 718.97 g/mol. Its IUPAC name is [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate.

Molecular Properties

Compound Name[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
PubChem CID155470733
Molecular FormulaC49H42N4S
Molecular Weight718.97 g/mol
Exact Mass718.31
IUPAC Name[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
SMILES[H]/N=C(/SC(N)C1=CCC(C2=CC(c3ccc4c(c3)C3(C5=C4C=CCC5)c4ccccc4-c4ccccc43)N=C(c3ccccc3)N2)C=C1)C1=CCCC=C1
InChIInChI=1S/C49H42N4S/c50-46(32-13-3-1-4-14-32)54-47(51)33-25-23-31(24-26-33)44-30-45(53-48(52-44)34-15-5-2-6-16-34)35-27-28-39-38-19-9-12-22-42(38)49(43(39)29-35)40-20-10-7-17-36(40)37-18-8-11-21-41(37)49/h2-3,5-11,13-21,23,25-31,45,47,50H,1,4,12,22,24,51H2,(H,52,53)/b50-46+
InChIKeyLYPCNYWQFMMHQX-DTXUWMCOSA-N
XLogP10.87
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate with MolForge

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Related Compounds

[amino-[2-[2-cyclohexa-1,5-dien-1-yl-4-[3-(4-phenyl-4,4a,5,6-tetrahydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]methyl] 3,5-dimethylbenzenecarboximidothioate
CID 155470452
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
CID 146477853
N-(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 166861507
[amino-[4-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydropyrimidin-6-yl]methyl] benzenecarboximidothioate
CID 155470658
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
10-phenyl-2-(10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 142356343
2-phenyl-3-(7'-pyridin-4-ylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yl)quinoxaline
CID 163579355
10-phenyl-2'-[2-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263552
2-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146359376
10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one
CID 123197571
2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
CID 155298718
2-dibenzofuran-1-yl-4-phenyl-6-(8-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-1-yl)-1,3,5-triazine
CID 174284587

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate?
The IUPAC name of [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate (CID 155470733) is [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate.
What is the SMILES notation for [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate?
The canonical SMILES for [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate is [H]/N=C(/SC(N)C1=CCC(C2=CC(c3ccc4c(c3)C3(C5=C4C=CCC5)c4ccccc4-c4ccccc43)N=C(c3ccccc3)N2)C=C1)C1=CCCC=C1.
What is the InChIKey of [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate?
The InChIKey is LYPCNYWQFMMHQX-DTXUWMCOSA-N. The full InChI is InChI=1S/C49H42N4S/c50-46(32-13-3-1-4-14-32)54-47(51)33-25-23-31(24-26-33)44-30-45(53-48(52-44)34-15-5-2-6-16-34)35-27-28-39-38-19-9-12-22-42(38)49(43(39)29-35)40-20-10-7-17-36(40)37-18-8-11-21-41(37)49/h2-3,5-11,13-21,23,25-31,45,47,50H,1,4,12,22,24,51H2,(H,52,53)/b50-46+.
What are the key properties of [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate?
[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate has a molecular weight of 718.97 g/mol, XLogP of 10.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate is sourced from PubChem (CID 155470733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).