N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine

C55H53N — CID 166751425

IUPACN-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine
SMILESCc1ccc(C2C=CC(N(c3ccc4c(c3)C3(c5ccccc5C5C=CCC(C)C53)C3C=CC=CC43)c3ccc4c(c3)C(C)(C)C3(C)C=CC=CC43)=CC2)cc1
InChIInChI=1S/C55H53N/c1-35-20-22-37(23-21-35)38-24-26-39(27-25-38)56(40-29-31-46-47-17-10-11-32-54(47,5)53(3,4)50(46)33-40)41-28-30-44-42-14-6-8-18-48(42)55(51(44)34-41)49-19-9-7-15-43(49)45-16-12-13-36(2)52(45)55/h6-12,14-24,26-34,36,38,42,45,47-48,52H,13,25H2,1-5H3
InChIKeyOMSACECBFMYKAV-UHFFFAOYSA-N
MW728.04 g/mol
LogP13.70
Rot. Bonds4

About N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine

N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine (PubChem CID 166751425) has the molecular formula C55H53N and a molecular weight of 728.04 g/mol. Its IUPAC name is N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine.

Molecular Properties

Compound NameN-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine
PubChem CID166751425
Molecular FormulaC55H53N
Molecular Weight728.04 g/mol
Exact Mass727.42
IUPAC NameN-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine
SMILESCc1ccc(C2C=CC(N(c3ccc4c(c3)C3(c5ccccc5C5C=CCC(C)C53)C3C=CC=CC43)c3ccc4c(c3)C(C)(C)C3(C)C=CC=CC43)=CC2)cc1
InChIInChI=1S/C55H53N/c1-35-20-22-37(23-21-35)38-24-26-39(27-25-38)56(40-29-31-46-47-17-10-11-32-54(47,5)53(3,4)50(46)33-40)41-28-30-44-42-14-6-8-18-48(42)55(51(44)34-41)49-19-9-7-15-43(49)45-16-12-13-36(2)52(45)55/h6-12,14-24,26-34,36,38,42,45,47-48,52H,13,25H2,1-5H3
InChIKeyOMSACECBFMYKAV-UHFFFAOYSA-N
XLogP13.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine?
The IUPAC name of N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine (CID 166751425) is N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine.
What is the SMILES notation for N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine?
The canonical SMILES for N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine is Cc1ccc(C2C=CC(N(c3ccc4c(c3)C3(c5ccccc5C5C=CCC(C)C53)C3C=CC=CC43)c3ccc4c(c3)C(C)(C)C3(C)C=CC=CC43)=CC2)cc1.
What is the InChIKey of N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine?
The InChIKey is OMSACECBFMYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53N/c1-35-20-22-37(23-21-35)38-24-26-39(27-25-38)56(40-29-31-46-47-17-10-11-32-54(47,5)53(3,4)50(46)33-40)41-28-30-44-42-14-6-8-18-48(42)55(51(44)34-41)49-19-9-7-15-43(49)45-16-12-13-36(2)52(45)55/h6-12,14-24,26-34,36,38,42,45,47-48,52H,13,25H2,1-5H3.
What are the key properties of N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine?
N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine has a molecular weight of 728.04 g/mol, XLogP of 13.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-1-methyl-N-[4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-4b,8a-dihydrofluorene]-2'-amine is sourced from PubChem (CID 166751425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).