9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

C50H52N2 — CID 118901482

IUPAC9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
SMILESCCCCCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C50H52N2/c1-3-5-7-11-21-39-31-35-43(36-32-39)51(41-23-13-9-14-24-41)49-45-27-17-19-29-47(45)50(48-30-20-18-28-46(48)49)52(42-25-15-10-16-26-42)44-37-33-40(34-38-44)22-12-8-6-4-2/h9-10,13-20,23-38H,3-8,11-12,21-22H2,1-2H3
InChIKeyJTSDSUGVVQSMEA-UHFFFAOYSA-N
MW680.98 g/mol
LogP15.18
Rot. Bonds16

About 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 118901482) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
PubChem CID118901482
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
SMILESCCCCCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C50H52N2/c1-3-5-7-11-21-39-31-35-43(36-32-39)51(41-23-13-9-14-24-41)49-45-27-17-19-29-47(45)50(48-30-20-18-28-46(48)49)52(42-25-15-10-16-26-42)44-37-33-40(34-38-44)22-12-8-6-4-2/h9-10,13-20,23-38H,3-8,11-12,21-22H2,1-2H3
InChIKeyJTSDSUGVVQSMEA-UHFFFAOYSA-N
XLogP15.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
CID 21480306
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
CID 161046775
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (CID 118901482) is 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is CCCCCCc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(CCCCCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
The InChIKey is JTSDSUGVVQSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2/c1-3-5-7-11-21-39-31-35-43(36-32-39)51(41-23-13-9-14-24-41)49-45-27-17-19-29-47(45)50(48-30-20-18-28-46(48)49)52(42-25-15-10-16-26-42)44-37-33-40(34-38-44)22-12-8-6-4-2/h9-10,13-20,23-38H,3-8,11-12,21-22H2,1-2H3.
What are the key properties of 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 680.98 g/mol, XLogP of 15.18, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 118901482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).