(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine

C60H65NO — CID 168805008

IUPAC(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine
SMILESC1=CCCC(C2=CCCC3=CCC(C4=CCC(N(C5=CC6=C(CC5)[C@@H]5CCC=CC5CC6)C5=CCC(C6=CC7C8=C(OC7C=C6)C(C6C=CC=CC6)=CCC8)CC5)C=C4)C=C32)=C1
InChIInChI=1S/C60H65NO/c1-3-11-42(12-4-1)53-18-9-16-45-21-23-46(38-57(45)53)40-25-30-49(31-26-40)61(51-34-35-54-48(37-51)24-22-44-15-7-8-17-52(44)54)50-32-27-41(28-33-50)47-29-36-59-58(39-47)56-20-10-19-55(60(56)62-59)43-13-5-2-6-14-43/h1-3,5-7,11,13,15,18-19,21,25-26,29-30,32,36-39,41,43-44,46,49,52,58-59H,4,8-10,12,14,16-17,20,22-24,27-28,31,33-35H2/t41?,43?,44?,46?,49?,52-,58?,59?/m1/s1
InChIKeyOHVBVEZYZMJPPI-RNQUUECKSA-N
MW816.19 g/mol
LogP15.06
Rot. Bonds7

About (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine

(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine (PubChem CID 168805008) has the molecular formula C60H65NO and a molecular weight of 816.19 g/mol. Its IUPAC name is (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine.

Molecular Properties

Compound Name(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine
PubChem CID168805008
Molecular FormulaC60H65NO
Molecular Weight816.19 g/mol
Exact Mass815.51
IUPAC Name(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine
SMILESC1=CCCC(C2=CCCC3=CCC(C4=CCC(N(C5=CC6=C(CC5)[C@@H]5CCC=CC5CC6)C5=CCC(C6=CC7C8=C(OC7C=C6)C(C6C=CC=CC6)=CCC8)CC5)C=C4)C=C32)=C1
InChIInChI=1S/C60H65NO/c1-3-11-42(12-4-1)53-18-9-16-45-21-23-46(38-57(45)53)40-25-30-49(31-26-40)61(51-34-35-54-48(37-51)24-22-44-15-7-8-17-52(44)54)50-32-27-41(28-33-50)47-29-36-59-58(39-47)56-20-10-19-55(60(56)62-59)43-13-5-2-6-14-43/h1-3,5-7,11,13,15,18-19,21,25-26,29-30,32,36-39,41,43-44,46,49,52,58-59H,4,8-10,12,14,16-17,20,22-24,27-28,31,33-35H2/t41?,43?,44?,46?,49?,52-,58?,59?/m1/s1
InChIKeyOHVBVEZYZMJPPI-RNQUUECKSA-N
XLogP15.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.19
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine?
The IUPAC name of (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine (CID 168805008) is (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine.
What is the SMILES notation for (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine?
The canonical SMILES for (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine is C1=CCCC(C2=CCCC3=CCC(C4=CCC(N(C5=CC6=C(CC5)[C@@H]5CCC=CC5CC6)C5=CCC(C6=CC7C8=C(OC7C=C6)C(C6C=CC=CC6)=CCC8)CC5)C=C4)C=C32)=C1.
What is the InChIKey of (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine?
The InChIKey is OHVBVEZYZMJPPI-RNQUUECKSA-N. The full InChI is InChI=1S/C60H65NO/c1-3-11-42(12-4-1)53-18-9-16-45-21-23-46(38-57(45)53)40-25-30-49(31-26-40)61(51-34-35-54-48(37-51)24-22-44-15-7-8-17-52(44)54)50-32-27-41(28-33-50)47-29-36-59-58(39-47)56-20-10-19-55(60(56)62-59)43-13-5-2-6-14-43/h1-3,5-7,11,13,15,18-19,21,25-26,29-30,32,36-39,41,43-44,46,49,52,58-59H,4,8-10,12,14,16-17,20,22-24,27-28,31,33-35H2/t41?,43?,44?,46?,49?,52-,58?,59?/m1/s1.
What are the key properties of (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine?
(4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine has a molecular weight of 816.19 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR)-N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[4-(8-cyclohexa-1,3-dien-1-yl-2,3,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4b,5,6,8a,9,10-octahydrophenanthren-2-amine is sourced from PubChem (CID 168805008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).