N-pentacen-2-ylpentacen-2-amine

C44H27N — CID 91227915

IUPACN-pentacen-2-ylpentacen-2-amine
SMILESc1ccc2cc3cc4cc5cc(Nc6ccc7cc8cc9cc%10ccccc%10cc9cc8cc7c6)ccc5cc4cc3cc2c1
InChIInChI=1S/C44H27N/c1-3-7-29-15-35-21-39-23-41-25-43(11-9-31(41)17-37(39)19-33(35)13-27(29)5-1)45-44-12-10-32-18-38-20-34-14-28-6-2-4-8-30(28)16-36(34)22-40(38)24-42(32)26-44/h1-26,45H
InChIKeyNFRKCWUMIGVIKH-UHFFFAOYSA-N
MW569.71 g/mol
LogP12.66
Rot. Bonds2

About N-pentacen-2-ylpentacen-2-amine

N-pentacen-2-ylpentacen-2-amine (PubChem CID 91227915) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is N-pentacen-2-ylpentacen-2-amine.

Molecular Properties

Compound NameN-pentacen-2-ylpentacen-2-amine
PubChem CID91227915
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC NameN-pentacen-2-ylpentacen-2-amine
SMILESc1ccc2cc3cc4cc5cc(Nc6ccc7cc8cc9cc%10ccccc%10cc9cc8cc7c6)ccc5cc4cc3cc2c1
InChIInChI=1S/C44H27N/c1-3-7-29-15-35-21-39-23-41-25-43(11-9-31(41)17-37(39)19-33(35)13-27(29)5-1)45-44-12-10-32-18-38-20-34-14-28-6-2-4-8-30(28)16-36(34)22-40(38)24-42(32)26-44/h1-26,45H
InChIKeyNFRKCWUMIGVIKH-UHFFFAOYSA-N
XLogP12.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 7142
2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 12541294
anthracen-2-ylhydrazine;hydrochloride
CID 131886112
N-naphthalen-2-ylanthracen-9-amine
CID 139983847
6-[7-(4-bromophenyl)naphthalen-2-yl]-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 156573110
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
4-N,4-N-dimethyl-1-N-naphthalen-2-ylbenzene-1,4-diamine
CID 82536280
N-tert-butylanthracen-2-amine
CID 170102220
N,6-diphenylnaphthalen-2-amine
CID 67205043
N-phenylphenanthren-2-amine
CID 23175030
4,5-dimethyl-1-N,2-N-dinaphthalen-2-ylbenzene-1,2-diamine
CID 121372627
gold;pentacene
CID 162013118

Frequently Asked Questions

What is the IUPAC name of N-pentacen-2-ylpentacen-2-amine?
The IUPAC name of N-pentacen-2-ylpentacen-2-amine (CID 91227915) is N-pentacen-2-ylpentacen-2-amine.
What is the SMILES notation for N-pentacen-2-ylpentacen-2-amine?
The canonical SMILES for N-pentacen-2-ylpentacen-2-amine is c1ccc2cc3cc4cc5cc(Nc6ccc7cc8cc9cc%10ccccc%10cc9cc8cc7c6)ccc5cc4cc3cc2c1.
What is the InChIKey of N-pentacen-2-ylpentacen-2-amine?
The InChIKey is NFRKCWUMIGVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-3-7-29-15-35-21-39-23-41-25-43(11-9-31(41)17-37(39)19-33(35)13-27(29)5-1)45-44-12-10-32-18-38-20-34-14-28-6-2-4-8-30(28)16-36(34)22-40(38)24-42(32)26-44/h1-26,45H.
What are the key properties of N-pentacen-2-ylpentacen-2-amine?
N-pentacen-2-ylpentacen-2-amine has a molecular weight of 569.71 g/mol, XLogP of 12.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentacen-2-ylpentacen-2-amine is sourced from PubChem (CID 91227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).