N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine

C46H29NS — CID 59294877

IUPACN,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-3-14-33(15-4-1)47(34-16-5-2-6-17-34)46-39-20-9-7-18-36(39)45(37-19-8-10-21-40(37)46)42-29-28-41(48-42)35-26-24-32-23-22-30-12-11-13-31-25-27-38(35)44(32)43(30)31/h1-29H
InChIKeyABSLQGKKNKAPKF-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.76
Rot. Bonds5

About N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine

N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine (PubChem CID 59294877) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine.

Molecular Properties

Compound NameN,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
PubChem CID59294877
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-3-14-33(15-4-1)47(34-16-5-2-6-17-34)46-39-20-9-7-18-36(39)45(37-19-8-10-21-40(37)46)42-29-28-41(48-42)35-26-24-32-23-22-30-12-11-13-31-25-27-38(35)44(32)43(30)31/h1-29H
InChIKeyABSLQGKKNKAPKF-UHFFFAOYSA-N
XLogP13.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[4-[(E)-2-phenylethenyl]phenyl]-10-pyren-1-ylanthracen-9-amine
CID 59294930
2,6-dimethyl-N,N-diphenyl-10-pyren-1-ylanthracen-9-amine
CID 59294905
4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline
CID 89197983
7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
CID 59133281
2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840479
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
N,N-bis(4-methylphenyl)-10-[3-methyl-5-(4-pyren-4-ylphenyl)phenyl]anthracen-9-amine
CID 59294929
8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
CID 171053181
N,N-diphenyl-20-[10-(N-phenylanilino)anthracen-9-yl]heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaen-9-amine
CID 23568249
4-N-(2-naphthalen-1-ylnaphthalen-1-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 176588231
1,8-di(pyren-1-yl)pyrene
CID 58915622
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine?
The IUPAC name of N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine (CID 59294877) is N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine.
What is the SMILES notation for N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine?
The canonical SMILES for N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine is c1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c3ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine?
The InChIKey is ABSLQGKKNKAPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-14-33(15-4-1)47(34-16-5-2-6-17-34)46-39-20-9-7-18-36(39)45(37-19-8-10-21-40(37)46)42-29-28-41(48-42)35-26-24-32-23-22-30-12-11-13-31-25-27-38(35)44(32)43(30)31/h1-29H.
What are the key properties of N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine?
N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine has a molecular weight of 627.81 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine is sourced from PubChem (CID 59294877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).