(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole

C53H52N4O2 — CID 167223333

IUPAC(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole
SMILESCN1C(c2ccccc2)N=C(c2cccc(-c3ccccc3)c2)NC1C1CC=CC2=C1C1C=C(N3C4=C(C[C@]5(C)C(=C4)OC4CCC=CC45)C4C=CCCC43)C=CC1O2
InChIInChI=1S/C53H52N4O2/c1-53-32-41-38-21-9-11-24-43(38)57(44(41)31-48(53)59-46-25-12-10-23-42(46)53)37-27-28-45-40(30-37)49-39(22-14-26-47(49)58-45)52-55-50(54-51(56(52)2)34-17-7-4-8-18-34)36-20-13-19-35(29-36)33-15-5-3-6-16-33/h3-10,13-21,23,26-31,38-40,42-43,45-46,51-52H,11-12,22,24-25,32H2,1-2H3,(H,54,55)/t38?,39?,40?,42?,43?,45?,46?,51?,52?,53-/m0/s1
InChIKeyGUYSGDMHBKZFLD-QPMIIVOGSA-N
MW777.03 g/mol
LogP10.52
Rot. Bonds5

About (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole

(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole (PubChem CID 167223333) has the molecular formula C53H52N4O2 and a molecular weight of 777.03 g/mol. Its IUPAC name is (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole
PubChem CID167223333
Molecular FormulaC53H52N4O2
Molecular Weight777.03 g/mol
Exact Mass776.41
IUPAC Name(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole
SMILESCN1C(c2ccccc2)N=C(c2cccc(-c3ccccc3)c2)NC1C1CC=CC2=C1C1C=C(N3C4=C(C[C@]5(C)C(=C4)OC4CCC=CC45)C4C=CCCC43)C=CC1O2
InChIInChI=1S/C53H52N4O2/c1-53-32-41-38-21-9-11-24-43(38)57(44(41)31-48(53)59-46-25-12-10-23-42(46)53)37-27-28-45-40(30-37)49-39(22-14-26-47(49)58-45)52-55-50(54-51(56(52)2)34-17-7-4-8-18-34)36-20-13-19-35(29-36)33-15-5-3-6-16-33/h3-10,13-21,23,26-31,38-40,42-43,45-46,51-52H,11-12,22,24-25,32H2,1-2H3,(H,54,55)/t38?,39?,40?,42?,43?,45?,46?,51?,52?,53-/m0/s1
InChIKeyGUYSGDMHBKZFLD-QPMIIVOGSA-N
XLogP10.52
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole (CID 167223333) is (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole is CN1C(c2ccccc2)N=C(c2cccc(-c3ccccc3)c2)NC1C1CC=CC2=C1C1C=C(N3C4=C(C[C@]5(C)C(=C4)OC4CCC=CC45)C4C=CCCC43)C=CC1O2.
What is the InChIKey of (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole?
The InChIKey is GUYSGDMHBKZFLD-QPMIIVOGSA-N. The full InChI is InChI=1S/C53H52N4O2/c1-53-32-41-38-21-9-11-24-43(38)57(44(41)31-48(53)59-46-25-12-10-23-42(46)53)37-27-28-45-40(30-37)49-39(22-14-26-47(49)58-45)52-55-50(54-51(56(52)2)34-17-7-4-8-18-34)36-20-13-19-35(29-36)33-15-5-3-6-16-33/h3-10,13-21,23,26-31,38-40,42-43,45-46,51-52H,11-12,22,24-25,32H2,1-2H3,(H,54,55)/t38?,39?,40?,42?,43?,45?,46?,51?,52?,53-/m0/s1.
What are the key properties of (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole?
(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole has a molecular weight of 777.03 g/mol, XLogP of 10.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 167223333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).