9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine

C42H34N2 — CID 89363779

IUPAC9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine
SMILESC1=CCc2c(c(Nc3ccc(/C=C/c4ccccc4)cc3)c3ccccc3c2Nc2ccc(/C=C/c3ccccc3)cc2)C1
InChIInChI=1S/C42H34N2/c1-3-11-31(12-4-1)19-21-33-23-27-35(28-24-33)43-41-37-15-7-9-17-39(37)42(40-18-10-8-16-38(40)41)44-36-29-25-34(26-30-36)22-20-32-13-5-2-6-14-32/h1-15,17,19-30,43-44H,16,18H2/b21-19+,22-20+
InChIKeyRMVNHJQBESBHBW-FLFKKZLDSA-N
MW566.75 g/mol
LogP11.32
Rot. Bonds8

About 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine

9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine (PubChem CID 89363779) has the molecular formula C42H34N2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine
PubChem CID89363779
Molecular FormulaC42H34N2
Molecular Weight566.75 g/mol
Exact Mass566.27
IUPAC Name9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine
SMILESC1=CCc2c(c(Nc3ccc(/C=C/c4ccccc4)cc3)c3ccccc3c2Nc2ccc(/C=C/c3ccccc3)cc2)C1
InChIInChI=1S/C42H34N2/c1-3-11-31(12-4-1)19-21-33-23-27-35(28-24-33)43-41-37-15-7-9-17-39(37)42(40-18-10-8-16-38(40)41)44-36-29-25-34(26-30-36)22-20-32-13-5-2-6-14-32/h1-15,17,19-30,43-44H,16,18H2/b21-19+,22-20+
InChIKeyRMVNHJQBESBHBW-FLFKKZLDSA-N
XLogP11.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine (CID 89363779) is 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine is C1=CCc2c(c(Nc3ccc(/C=C/c4ccccc4)cc3)c3ccccc3c2Nc2ccc(/C=C/c3ccccc3)cc2)C1.
What is the InChIKey of 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine?
The InChIKey is RMVNHJQBESBHBW-FLFKKZLDSA-N. The full InChI is InChI=1S/C42H34N2/c1-3-11-31(12-4-1)19-21-33-23-27-35(28-24-33)43-41-37-15-7-9-17-39(37)42(40-18-10-8-16-38(40)41)44-36-29-25-34(26-30-36)22-20-32-13-5-2-6-14-32/h1-15,17,19-30,43-44H,16,18H2/b21-19+,22-20+.
What are the key properties of 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine?
9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine has a molecular weight of 566.75 g/mol, XLogP of 11.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis[4-[(E)-2-phenylethenyl]phenyl]-1,4-dihydroanthracene-9,10-diamine is sourced from PubChem (CID 89363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).