9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine

C50H50N2 — CID 70836897

IUPAC9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine
SMILESC1=CCC(c2ccc3c(N(C4=CCCC=C4)C4C=CC=CC4)c4c(c(N(C5=CCCC=C5)C5C=CC=CC5)c3c2)=CCC(C2C=CC=CC2)C=4)C=C1
InChIInChI=1S/C50H50N2/c1-7-19-37(20-8-1)39-31-33-45-47(35-39)49(51(41-23-11-3-12-24-41)42-25-13-4-14-26-42)46-34-32-40(38-21-9-2-10-22-38)36-48(46)50(45)52(43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-3,5,7-13,15-17,19,21,23,25-27,29-31,33-38,40-41,43H,4,6,14,18,20,22,24,28,32H2
InChIKeyCGFBGZJAWOJHLK-UHFFFAOYSA-N
MW678.96 g/mol
LogP11.00
Rot. Bonds8

About 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine

9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine (PubChem CID 70836897) has the molecular formula C50H50N2 and a molecular weight of 678.96 g/mol. Its IUPAC name is 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine
PubChem CID70836897
Molecular FormulaC50H50N2
Molecular Weight678.96 g/mol
Exact Mass678.40
IUPAC Name9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine
SMILESC1=CCC(c2ccc3c(N(C4=CCCC=C4)C4C=CC=CC4)c4c(c(N(C5=CCCC=C5)C5C=CC=CC5)c3c2)=CCC(C2C=CC=CC2)C=4)C=C1
InChIInChI=1S/C50H50N2/c1-7-19-37(20-8-1)39-31-33-45-47(35-39)49(51(41-23-11-3-12-24-41)42-25-13-4-14-26-42)46-34-32-40(38-21-9-2-10-22-38)36-48(46)50(45)52(43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-3,5,7-13,15-17,19,21,23,25-27,29-31,33-38,40-41,43H,4,6,14,18,20,22,24,28,32H2
InChIKeyCGFBGZJAWOJHLK-UHFFFAOYSA-N
XLogP11.00
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 ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine (CID 70836897) is 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine is C1=CCC(c2ccc3c(N(C4=CCCC=C4)C4C=CC=CC4)c4c(c(N(C5=CCCC=C5)C5C=CC=CC5)c3c2)=CCC(C2C=CC=CC2)C=4)C=C1.
What is the InChIKey of 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine?
The InChIKey is CGFBGZJAWOJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2/c1-7-19-37(20-8-1)39-31-33-45-47(35-39)49(51(41-23-11-3-12-24-41)42-25-13-4-14-26-42)46-34-32-40(38-21-9-2-10-22-38)36-48(46)50(45)52(43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-3,5,7-13,15-17,19,21,23,25-27,29-31,33-38,40-41,43H,4,6,14,18,20,22,24,28,32H2.
What are the key properties of 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine?
9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine has a molecular weight of 678.96 g/mol, XLogP of 11.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine is sourced from PubChem (CID 70836897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).