11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine

C61H58N2 — CID 91040693

IUPAC11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine
SMILESCC1C2=C(C=CC1N1c3ccccc3C=Cc3ccccc31)c1ccc(C=Cc3ccc4c(c3)CCCCCCc3cc(N5CCCc6ccccc65)ccc3-4)cc1C21CCCC1
InChIInChI=1S/C61H58N2/c1-42-56(63-58-22-10-7-16-46(58)28-29-47-17-8-11-23-59(47)63)35-34-54-53-32-27-44(40-55(53)61(60(42)54)36-12-13-37-61)25-24-43-26-31-51-48(39-43)18-4-2-3-5-19-49-41-50(30-33-52(49)51)62-38-14-20-45-15-6-9-21-57(45)62/h6-11,15-17,21-35,39-42,56H,2-5,12-14,18-20,36-38H2,1H3
InChIKeyYYQKDFNABPCGQP-UHFFFAOYSA-N
MW819.15 g/mol
LogP15.74
Rot. Bonds4

About 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine

11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine (PubChem CID 91040693) has the molecular formula C61H58N2 and a molecular weight of 819.15 g/mol. Its IUPAC name is 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine
PubChem CID91040693
Molecular FormulaC61H58N2
Molecular Weight819.15 g/mol
Exact Mass818.46
IUPAC Name11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine
SMILESCC1C2=C(C=CC1N1c3ccccc3C=Cc3ccccc31)c1ccc(C=Cc3ccc4c(c3)CCCCCCc3cc(N5CCCc6ccccc65)ccc3-4)cc1C21CCCC1
InChIInChI=1S/C61H58N2/c1-42-56(63-58-22-10-7-16-46(58)28-29-47-17-8-11-23-59(47)63)35-34-54-53-32-27-44(40-55(53)61(60(42)54)36-12-13-37-61)25-24-43-26-31-51-48(39-43)18-4-2-3-5-19-49-41-50(30-33-52(49)51)62-38-14-20-45-15-6-9-21-57(45)62/h6-11,15-17,21-35,39-42,56H,2-5,12-14,18-20,36-38H2,1H3
InChIKeyYYQKDFNABPCGQP-UHFFFAOYSA-N
XLogP15.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.15
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine with MolForge

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Related Compounds

1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[cyclohexane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 91214986
1-[7'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 89071564
10-[4-[4-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]phenyl]phenyl]-9,9-dimethylacridine
CID 89071707
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine
CID 89071603
11-[4-[4-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,9a-dihydrofluorene-9,1'-cyclopentane]-2-yl]ethenyl]phenyl]phenyl]benzo[b][1]benzazepine
CID 143984108
11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine
CID 91041022
5-[4-[10-[4-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-ethyl-9-methylfluoren-2-yl]ethenyl]phenyl]anthracen-9-yl]phenyl]-10-phenylphenazine
CID 143984086
1-[7-[2-[9,9-dimethyl-7-(7-methyl-3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]phenanthren-2-yl]-3,4-dihydro-2H-quinoline
CID 91610645
10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
CID 90702964
11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 91233146

Frequently Asked Questions

What is the IUPAC name of 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine?
The IUPAC name of 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine (CID 91040693) is 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine is CC1C2=C(C=CC1N1c3ccccc3C=Cc3ccccc31)c1ccc(C=Cc3ccc4c(c3)CCCCCCc3cc(N5CCCc6ccccc65)ccc3-4)cc1C21CCCC1.
What is the InChIKey of 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine?
The InChIKey is YYQKDFNABPCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N2/c1-42-56(63-58-22-10-7-16-46(58)28-29-47-17-8-11-23-59(47)63)35-34-54-53-32-27-44(40-55(53)61(60(42)54)36-12-13-37-61)25-24-43-26-31-51-48(39-43)18-4-2-3-5-19-49-41-50(30-33-52(49)51)62-38-14-20-45-15-6-9-21-57(45)62/h6-11,15-17,21-35,39-42,56H,2-5,12-14,18-20,36-38H2,1H3.
What are the key properties of 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine?
11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine has a molecular weight of 819.15 g/mol, XLogP of 15.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-[2-[16-(3,4-dihydro-2H-quinolin-1-yl)-5-tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaenyl]ethenyl]-1-methylspiro[1,2-dihydrofluorene-9,1'-cyclopentane]-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 91040693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).