9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine

C48H47N — CID 89357223

IUPAC9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine
SMILESCCCCc1c(C)cccc1-c1c2ccccc2c(-c2cccc(C)c2CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C48H47N/c1-5-7-25-39-34(3)19-17-29-41(39)47-43-27-15-16-28-44(43)48(42-30-18-20-35(4)40(42)26-8-6-2)46-33-38(31-32-45(46)47)49(36-21-11-9-12-22-36)37-23-13-10-14-24-37/h9-24,27-33H,5-8,25-26H2,1-4H3
InChIKeyGWSDLIZDPBFVGV-UHFFFAOYSA-N
MW637.91 g/mol
LogP14.10
Rot. Bonds11

About 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine

9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine (PubChem CID 89357223) has the molecular formula C48H47N and a molecular weight of 637.91 g/mol. Its IUPAC name is 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine.

Molecular Properties

Compound Name9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine
PubChem CID89357223
Molecular FormulaC48H47N
Molecular Weight637.91 g/mol
Exact Mass637.37
IUPAC Name9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine
SMILESCCCCc1c(C)cccc1-c1c2ccccc2c(-c2cccc(C)c2CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C48H47N/c1-5-7-25-39-34(3)19-17-29-41(39)47-43-27-15-16-28-44(43)48(42-30-18-20-35(4)40(42)26-8-6-2)46-33-38(31-32-45(46)47)49(36-21-11-9-12-22-36)37-23-13-10-14-24-37/h9-24,27-33H,5-8,25-26H2,1-4H3
InChIKeyGWSDLIZDPBFVGV-UHFFFAOYSA-N
XLogP14.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.91
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
CID 89299180
9-naphthalen-1-yl-2-N,2-N,6-N,6-N-tetraphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 58895480
9-naphthalen-1-yl-10-phenyl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 59766228
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
6,7-dimethyl-N,N,5,8-tetraphenylnaphthalen-2-amine
CID 123890919
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 87307828
2-N-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-N-[4-(4-methylphenyl)phenyl]-9,10-dinaphthalen-1-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89062291
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062420
9,10-dinaphthalen-1-yl-2-N,6-N-diphenyl-6-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylphenyl)anthracene-2,6-diamine
CID 89151841
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
CID 166033321

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine?
The IUPAC name of 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine (CID 89357223) is 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine.
What is the SMILES notation for 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine?
The canonical SMILES for 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine is CCCCc1c(C)cccc1-c1c2ccccc2c(-c2cccc(C)c2CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine?
The InChIKey is GWSDLIZDPBFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N/c1-5-7-25-39-34(3)19-17-29-41(39)47-43-27-15-16-28-44(43)48(42-30-18-20-35(4)40(42)26-8-6-2)46-33-38(31-32-45(46)47)49(36-21-11-9-12-22-36)37-23-13-10-14-24-37/h9-24,27-33H,5-8,25-26H2,1-4H3.
What are the key properties of 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine?
9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine has a molecular weight of 637.91 g/mol, XLogP of 14.10, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine is sourced from PubChem (CID 89357223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).