11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine

C62H58N2 — CID 89071144

IUPAC11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
SMILESCC1Cc2ccccc2N(C2=CC3C(C=C2)c2ccc(/C=C/c4ccc5c(c4)C4(CC6=C(CCC=C6)C4)c4cc(N6CCCc7ccccc76)ccc4-5)cc2C3(C)C)C2=C1C=CCC2
InChIInChI=1S/C62H58N2/c1-40-33-44-14-7-10-20-59(44)64(60-21-11-8-18-49(40)60)48-27-31-51-50-28-24-41(34-54(50)61(2,3)55(51)37-48)22-23-42-25-29-52-53-30-26-47(63-32-12-17-43-13-6-9-19-58(43)63)36-57(53)62(56(52)35-42)38-45-15-4-5-16-46(45)39-62/h4,6-10,13-15,18-20,22-31,34-37,40,51,55H,5,11-12,16-17,21,32-33,38-39H2,1-3H3/b23-22+
InChIKeyPQGDENRTLQHQTG-GHVJWSGMSA-N
MW831.16 g/mol
LogP15.40
Rot. Bonds4

About 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine

11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine (PubChem CID 89071144) has the molecular formula C62H58N2 and a molecular weight of 831.16 g/mol. Its IUPAC name is 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
PubChem CID89071144
Molecular FormulaC62H58N2
Molecular Weight831.16 g/mol
Exact Mass830.46
IUPAC Name11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
SMILESCC1Cc2ccccc2N(C2=CC3C(C=C2)c2ccc(/C=C/c4ccc5c(c4)C4(CC6=C(CCC=C6)C4)c4cc(N6CCCc7ccccc76)ccc4-5)cc2C3(C)C)C2=C1C=CCC2
InChIInChI=1S/C62H58N2/c1-40-33-44-14-7-10-20-59(44)64(60-21-11-8-18-49(40)60)48-27-31-51-50-28-24-41(34-54(50)61(2,3)55(51)37-48)22-23-42-25-29-52-53-30-26-47(63-32-12-17-43-13-6-9-19-58(43)63)36-57(53)62(56(52)35-42)38-45-15-4-5-16-46(45)39-62/h4,6-10,13-15,18-20,22-31,34-37,40,51,55H,5,11-12,16-17,21,32-33,38-39H2,1-3H3/b23-22+
InChIKeyPQGDENRTLQHQTG-GHVJWSGMSA-N
XLogP15.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine (CID 89071144) is 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine is CC1Cc2ccccc2N(C2=CC3C(C=C2)c2ccc(/C=C/c4ccc5c(c4)C4(CC6=C(CCC=C6)C4)c4cc(N6CCCc7ccccc76)ccc4-5)cc2C3(C)C)C2=C1C=CCC2.
What is the InChIKey of 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?
The InChIKey is PQGDENRTLQHQTG-GHVJWSGMSA-N. The full InChI is InChI=1S/C62H58N2/c1-40-33-44-14-7-10-20-59(44)64(60-21-11-8-18-49(40)60)48-27-31-51-50-28-24-41(34-54(50)61(2,3)55(51)37-48)22-23-42-25-29-52-53-30-26-47(63-32-12-17-43-13-6-9-19-58(43)63)36-57(53)62(56(52)35-42)38-45-15-4-5-16-46(45)39-62/h4,6-10,13-15,18-20,22-31,34-37,40,51,55H,5,11-12,16-17,21,32-33,38-39H2,1-3H3/b23-22+.
What are the key properties of 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?
11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine has a molecular weight of 831.16 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89071144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).