1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane

C36H36N2 — CID 145412917

IUPAC1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane
SMILESCC.CNc1ccccc1N(C)C1=CC=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C34H30N2.C2H6/c1-35-31-18-10-11-19-32(31)36(2)26-22-20-25(21-23-26)34-29-16-8-6-14-27(29)33(24-12-4-3-5-13-24)28-15-7-9-17-30(28)34;1-2/h3-20,22,35H,21,23H2,1-2H3;1-2H3
InChIKeyVAZNSKDULMBDKC-UHFFFAOYSA-N
MW496.70 g/mol
LogP9.93
Rot. Bonds5

About 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane

1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane (PubChem CID 145412917) has the molecular formula C36H36N2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane.

Molecular Properties

Compound Name1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane
PubChem CID145412917
Molecular FormulaC36H36N2
Molecular Weight496.70 g/mol
Exact Mass496.29
IUPAC Name1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane
SMILESCC.CNc1ccccc1N(C)C1=CC=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C34H30N2.C2H6/c1-35-31-18-10-11-19-32(31)36(2)26-22-20-25(21-23-26)34-29-16-8-6-14-27(29)33(24-12-4-3-5-13-24)28-15-7-9-17-30(28)34;1-2/h3-20,22,35H,21,23H2,1-2H3;1-2H3
InChIKeyVAZNSKDULMBDKC-UHFFFAOYSA-N
XLogP9.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 59.93
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 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane?
The IUPAC name of 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane (CID 145412917) is 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane.
What is the SMILES notation for 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane?
The canonical SMILES for 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane is CC.CNc1ccccc1N(C)C1=CC=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane?
The InChIKey is VAZNSKDULMBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2.C2H6/c1-35-31-18-10-11-19-32(31)36(2)26-22-20-25(21-23-26)34-29-16-8-6-14-27(29)33(24-12-4-3-5-13-24)28-15-7-9-17-30(28)34;1-2/h3-20,22,35H,21,23H2,1-2H3;1-2H3.
What are the key properties of 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane?
1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane has a molecular weight of 496.70 g/mol, XLogP of 9.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-2-N-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]benzene-1,2-diamine;ethane is sourced from PubChem (CID 145412917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).