N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine

C62H82N2S — CID 135218320

IUPACN-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine
SMILESC[C@]1(C2=CCCC3C2C2CCCCC2C32C3=C(CCC(N(C4=CCCCC4)C4=C(C5CCCCC5)CCC=C4)C3)C3CCC=CC32)C=CC=CC1NC1CCC=C2C3C=CCCC3SC21
InChIInChI=1S/C62H82N2S/c1-61(39-17-16-36-58(61)63-55-33-18-28-48-47-26-11-15-35-57(47)65-60(48)55)52-31-19-32-53-59(52)49-27-9-13-30-51(49)62(53)50-29-12-8-25-45(50)46-38-37-43(40-54(46)62)64(42-22-6-3-7-23-42)56-34-14-10-24-44(56)41-20-4-2-5-21-41/h11-12,14,16-17,22,26,28-29,31,34,36,39,41,43,45,47,49-51,53,55,57-60,63H,2-10,13,15,18-21,23-25,27,30,32-33,35,37-38,40H2,1H3/t43?,45?,47?,49?,50?,51?,53?,55?,57?,58?,59?,60?,61-,62?/m1/s1
InChIKeyIEBBQXGUODFNPO-YKDYSRAYSA-N
MW887.42 g/mol
LogP15.76
Rot. Bonds7

About N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine

N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine (PubChem CID 135218320) has the molecular formula C62H82N2S and a molecular weight of 887.42 g/mol. Its IUPAC name is N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine
PubChem CID135218320
Molecular FormulaC62H82N2S
Molecular Weight887.42 g/mol
Exact Mass886.62
IUPAC NameN-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine
SMILESC[C@]1(C2=CCCC3C2C2CCCCC2C32C3=C(CCC(N(C4=CCCCC4)C4=C(C5CCCCC5)CCC=C4)C3)C3CCC=CC32)C=CC=CC1NC1CCC=C2C3C=CCCC3SC21
InChIInChI=1S/C62H82N2S/c1-61(39-17-16-36-58(61)63-55-33-18-28-48-47-26-11-15-35-57(47)65-60(48)55)52-31-19-32-53-59(52)49-27-9-13-30-51(49)62(53)50-29-12-8-25-45(50)46-38-37-43(40-54(46)62)64(42-22-6-3-7-23-42)56-34-14-10-24-44(56)41-20-4-2-5-21-41/h11-12,14,16-17,22,26,28-29,31,34,36,39,41,43,45,47,49-51,53,55,57-60,63H,2-10,13,15,18-21,23-25,27,30,32-33,35,37-38,40H2,1H3/t43?,45?,47?,49?,50?,51?,53?,55?,57?,58?,59?,60?,61-,62?/m1/s1
InChIKeyIEBBQXGUODFNPO-YKDYSRAYSA-N
XLogP15.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.42
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine?
The IUPAC name of N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine (CID 135218320) is N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine.
What is the SMILES notation for N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine?
The canonical SMILES for N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine is C[C@]1(C2=CCCC3C2C2CCCCC2C32C3=C(CCC(N(C4=CCCCC4)C4=C(C5CCCCC5)CCC=C4)C3)C3CCC=CC32)C=CC=CC1NC1CCC=C2C3C=CCCC3SC21.
What is the InChIKey of N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine?
The InChIKey is IEBBQXGUODFNPO-YKDYSRAYSA-N. The full InChI is InChI=1S/C62H82N2S/c1-61(39-17-16-36-58(61)63-55-33-18-28-48-47-26-11-15-35-57(47)65-60(48)55)52-31-19-32-53-59(52)49-27-9-13-30-51(49)62(53)50-29-12-8-25-45(50)46-38-37-43(40-54(46)62)64(42-22-6-3-7-23-42)56-34-14-10-24-44(56)41-20-4-2-5-21-41/h11-12,14,16-17,22,26,28-29,31,34,36,39,41,43,45,47,49-51,53,55,57-60,63H,2-10,13,15,18-21,23-25,27,30,32-33,35,37-38,40H2,1H3/t43?,45?,47?,49?,50?,51?,53?,55?,57?,58?,59?,60?,61-,62?/m1/s1.
What are the key properties of N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine?
N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine has a molecular weight of 887.42 g/mol, XLogP of 15.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-[2-[cyclohexen-1-yl-(2-cyclohexylcyclohexa-1,5-dien-1-yl)amino]spiro[1,2,3,4,4b,5,6,8a-octahydrofluorene-9,9'-1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-4'-yl]-6-methylcyclohexa-2,4-dien-1-yl]-2,3,4,4a,5a,6,7,9a-octahydrodibenzothiophen-4-amine is sourced from PubChem (CID 135218320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).