N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine

C58H61NO — CID 168804354

IUPACN-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
SMILESC1=CCCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC=C(C6=CC7=C(C=CCC7)CC6)CC5)C5C=CC(C6C=C[C@H](C7C=CC=CC7)CC6)=CC5)=CC4)=CC32)=C1
InChIInChI=1S/C58H61NO/c1-3-10-40(11-4-1)42-18-20-43(21-19-42)44-24-31-51(32-25-44)59(52-33-26-45(27-34-52)49-23-22-41-12-7-8-15-48(41)38-49)53-35-28-46(29-36-53)50-30-37-57-56(39-50)55-17-9-16-54(58(55)60-57)47-13-5-2-6-14-47/h1-5,7,10,12-13,16,18,20,24-26,28,30-31,33,35-40,42-43,46,51,56-57H,6,8-9,11,14-15,17,19,21-23,27,29,32,34H2/t40?,42-,43?,46?,51?,56?,57?/m0/s1
InChIKeyFBWJGXZSZSJLSH-ZUWCHLAVSA-N
MW788.13 g/mol
LogP14.45
Rot. Bonds8

About N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine

N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 168804354) has the molecular formula C58H61NO and a molecular weight of 788.13 g/mol. Its IUPAC name is N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
PubChem CID168804354
Molecular FormulaC58H61NO
Molecular Weight788.13 g/mol
Exact Mass787.48
IUPAC NameN-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
SMILESC1=CCCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC=C(C6=CC7=C(C=CCC7)CC6)CC5)C5C=CC(C6C=C[C@H](C7C=CC=CC7)CC6)=CC5)=CC4)=CC32)=C1
InChIInChI=1S/C58H61NO/c1-3-10-40(11-4-1)42-18-20-43(21-19-42)44-24-31-51(32-25-44)59(52-33-26-45(27-34-52)49-23-22-41-12-7-8-15-48(41)38-49)53-35-28-46(29-36-53)50-30-37-57-56(39-50)55-17-9-16-54(58(55)60-57)47-13-5-2-6-14-47/h1-5,7,10,12-13,16,18,20,24-26,28,30-31,33,35-40,42-43,46,51,56-57H,6,8-9,11,14-15,17,19,21-23,27,29,32,34H2/t40?,42-,43?,46?,51?,56?,57?/m0/s1
InChIKeyFBWJGXZSZSJLSH-ZUWCHLAVSA-N
XLogP14.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.13
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine (CID 168804354) is N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine is C1=CCCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC=C(C6=CC7=C(C=CCC7)CC6)CC5)C5C=CC(C6C=C[C@H](C7C=CC=CC7)CC6)=CC5)=CC4)=CC32)=C1.
What is the InChIKey of N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is FBWJGXZSZSJLSH-ZUWCHLAVSA-N. The full InChI is InChI=1S/C58H61NO/c1-3-10-40(11-4-1)42-18-20-43(21-19-42)44-24-31-51(32-25-44)59(52-33-26-45(27-34-52)49-23-22-41-12-7-8-15-48(41)38-49)53-35-28-46(29-36-53)50-30-37-57-56(39-50)55-17-9-16-54(58(55)60-57)47-13-5-2-6-14-47/h1-5,7,10,12-13,16,18,20,24-26,28,30-31,33,35-40,42-43,46,51,56-57H,6,8-9,11,14-15,17,19,21-23,27,29,32,34H2/t40?,42-,43?,46?,51?,56?,57?/m0/s1.
What are the key properties of N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?
N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 788.13 g/mol, XLogP of 14.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-cyclohexa-1,3-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(4R)-4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 168804354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).