N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine

C50H50N2 — CID 70823103

IUPACN-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
SMILESC1=CCC(N(C2=CCCC=C2)C2=CC=C(C3=c4ccccc4=C(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC34)CC2)C=C1
InChIInChI=1S/C50H50N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1,3,5-7,9-11,13-17,19-21,23-29,31,33,35,39,41,45,47H,2,4,8,12,18,22,30,32,34,36H2
InChIKeyPCJUBOPAMPGPCE-UHFFFAOYSA-N
MW678.96 g/mol
LogP10.41
Rot. Bonds8

About N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine

N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 70823103) has the molecular formula C50H50N2 and a molecular weight of 678.96 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
PubChem CID70823103
Molecular FormulaC50H50N2
Molecular Weight678.96 g/mol
Exact Mass678.40
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
SMILESC1=CCC(N(C2=CCCC=C2)C2=CC=C(C3=c4ccccc4=C(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC34)CC2)C=C1
InChIInChI=1S/C50H50N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1,3,5-7,9-11,13-17,19-21,23-29,31,33,35,39,41,45,47H,2,4,8,12,18,22,30,32,34,36H2
InChIKeyPCJUBOPAMPGPCE-UHFFFAOYSA-N
XLogP10.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine (CID 70823103) is N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine is C1=CCC(N(C2=CCCC=C2)C2=CC=C(C3=c4ccccc4=C(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC34)CC2)C=C1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is PCJUBOPAMPGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2/c1-5-17-39(18-6-1)51(40-19-7-2-8-20-40)43-33-29-37(30-34-43)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)38-31-35-44(36-32-38)52(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1,3,5-7,9-11,13-17,19-21,23-29,31,33,35,39,41,45,47H,2,4,8,12,18,22,30,32,34,36H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine?
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 678.96 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70823103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).