(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene

C57H47NO2 — CID 165078606

IUPAC(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene
SMILESCC12C3=CCCC=C3c3cccc(c31)N(C1C=CC=C3OC4=C(CCC(C5(c6ccccc6)c6ccccc6C6C=CC=CC65)=C4)C31)c1cc3c(cc12)O[C@H]1CC=CCC31
InChIInChI=1S/C57H47NO2/c1-56-43-22-9-5-19-38(43)40-21-13-26-48(55(40)56)58(49-32-42-39-20-8-12-27-50(39)59-53(42)33-46(49)56)47-25-14-28-51-54(47)41-30-29-35(31-52(41)60-51)57(34-15-3-2-4-16-34)44-23-10-6-17-36(44)37-18-7-11-24-45(37)57/h2-4,6-8,10-19,21-26,28,31-33,36,39,44,47,50,54H,5,9,20,27,29-30H2,1H3/t36?,39?,44?,47?,50-,54?,56?,57?/m0/s1
InChIKeyUSXLODMSRNRKKT-VCIOGPKCSA-N
MW778.01 g/mol
LogP13.02
Rot. Bonds3

About (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene

(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene (PubChem CID 165078606) has the molecular formula C57H47NO2 and a molecular weight of 778.01 g/mol. Its IUPAC name is (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene.

Molecular Properties

Compound Name(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene
PubChem CID165078606
Molecular FormulaC57H47NO2
Molecular Weight778.01 g/mol
Exact Mass777.36
IUPAC Name(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene
SMILESCC12C3=CCCC=C3c3cccc(c31)N(C1C=CC=C3OC4=C(CCC(C5(c6ccccc6)c6ccccc6C6C=CC=CC65)=C4)C31)c1cc3c(cc12)O[C@H]1CC=CCC31
InChIInChI=1S/C57H47NO2/c1-56-43-22-9-5-19-38(43)40-21-13-26-48(55(40)56)58(49-32-42-39-20-8-12-27-50(39)59-53(42)33-46(49)56)47-25-14-28-51-54(47)41-30-29-35(31-52(41)60-51)57(34-15-3-2-4-16-34)44-23-10-6-17-36(44)37-18-7-11-24-45(37)57/h2-4,6-8,10-19,21-26,28,31-33,36,39,44,47,50,54H,5,9,20,27,29-30H2,1H3/t36?,39?,44?,47?,50-,54?,56?,57?/m0/s1
InChIKeyUSXLODMSRNRKKT-VCIOGPKCSA-N
XLogP13.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.01
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene with MolForge

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Related Compounds

N-[4-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)phenyl]-N-[4-(9-phenyl-4a,9a-dihydrofluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 144995204
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4a,9a-dihydrofluorene]
CID 135233943
5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 135159144
9-dibenzofuran-2-yl-N-[2-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)phenyl]-9-phenyl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-4b,8a-dihydrofluoren-2-amine
CID 170138429
N-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-10a,11-dihydronaphtho[2,3-b][1]benzofuran-2-amine
CID 170038536
9,9-dimethyl-2,3-dihydrofluorene
CID 123727902
N,N,1'-triphenylspiro[4b,8a-dihydrofluorene-9,13'-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene]-2-amine
CID 146413961
5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 126695741
9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole
CID 134527387
N-[4-(9-cyclohexa-1,3-dien-1-yl-9-phenylfluoren-4-yl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4-amine
CID 129266491
14-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8,10,12,15,17-octaene]-3-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130271564
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-3-amine
CID 174252364

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene?
The IUPAC name of (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene (CID 165078606) is (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene.
What is the SMILES notation for (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene?
The canonical SMILES for (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene is CC12C3=CCCC=C3c3cccc(c31)N(C1C=CC=C3OC4=C(CCC(C5(c6ccccc6)c6ccccc6C6C=CC=CC65)=C4)C31)c1cc3c(cc12)O[C@H]1CC=CCC31.
What is the InChIKey of (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene?
The InChIKey is USXLODMSRNRKKT-VCIOGPKCSA-N. The full InChI is InChI=1S/C57H47NO2/c1-56-43-22-9-5-19-38(43)40-21-13-26-48(55(40)56)58(49-32-42-39-20-8-12-27-50(39)59-53(42)33-46(49)56)47-25-14-28-51-54(47)41-30-29-35(31-52(41)60-51)57(34-15-3-2-4-16-34)44-23-10-6-17-36(44)37-18-7-11-24-45(37)57/h2-4,6-8,10-19,21-26,28,31-33,36,39,44,47,50,54H,5,9,20,27,29-30H2,1H3/t36?,39?,44?,47?,50-,54?,56?,57?/m0/s1.
What are the key properties of (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene?
(6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene has a molecular weight of 778.01 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-15-[7-(9-phenyl-4a,9a-dihydrofluoren-9-yl)-1,8,9,9b-tetrahydrodibenzofuran-1-yl]-5-oxa-15-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,8,12,16,18,20(27),21,25-nonaene is sourced from PubChem (CID 165078606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).