N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine

C39H32N2 — CID 18641520

IUPACN-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine
SMILESC[C@@H](/N=c1\cccccc1N[C@H](C)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C39H32N2/c1-26(38-32-18-10-6-14-28(32)24-29-15-7-11-19-33(29)38)40-36-22-4-3-5-23-37(36)41-27(2)39-34-20-12-8-16-30(34)25-31-17-9-13-21-35(31)39/h3-27H,1-2H3,(H,40,41)/t26-,27-/m1/s1
InChIKeyKJOUHBGUMAEQKQ-KAYWLYCHSA-N
MW528.70 g/mol
LogP10.13
Rot. Bonds5

About N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine

N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine (PubChem CID 18641520) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine
PubChem CID18641520
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC NameN-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine
SMILESC[C@@H](/N=c1\cccccc1N[C@H](C)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C39H32N2/c1-26(38-32-18-10-6-14-28(32)24-29-15-7-11-19-33(29)38)40-36-22-4-3-5-23-37(36)41-27(2)39-34-20-12-8-16-30(34)25-31-17-9-13-21-35(31)39/h3-27H,1-2H3,(H,40,41)/t26-,27-/m1/s1
InChIKeyKJOUHBGUMAEQKQ-KAYWLYCHSA-N
XLogP10.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine (CID 18641520) is N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine is C[C@@H](/N=c1\cccccc1N[C@H](C)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine?
The InChIKey is KJOUHBGUMAEQKQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C39H32N2/c1-26(38-32-18-10-6-14-28(32)24-29-15-7-11-19-33(29)38)40-36-22-4-3-5-23-37(36)41-27(2)39-34-20-12-8-16-30(34)25-31-17-9-13-21-35(31)39/h3-27H,1-2H3,(H,40,41)/t26-,27-/m1/s1.
What are the key properties of N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine?
N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine has a molecular weight of 528.70 g/mol, XLogP of 10.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 18641520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).