N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine

C57H38N2 — CID 134716564

IUPACN-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine
SMILESc1ccc2cc3cc4cc5c(Nc6ccc(Cc7ccc(Nc8cccc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc89)cc7)cc6)cccc5cc4cc3cc2c1
InChIInChI=1S/C57H38N2/c1-3-9-40-26-46-32-50-34-54-42(28-48(50)30-44(46)24-38(40)7-1)11-5-13-56(54)58-52-19-15-36(16-20-52)23-37-17-21-53(22-18-37)59-57-14-6-12-43-29-49-31-45-25-39-8-2-4-10-41(39)27-47(45)33-51(49)35-55(43)57/h1-22,24-35,58-59H,23H2
InChIKeyCXCGLIBIPOQZEF-UHFFFAOYSA-N
MW750.95 g/mol
LogP15.99
Rot. Bonds6

About N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine

N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine (PubChem CID 134716564) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine.

Molecular Properties

Compound NameN-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine
PubChem CID134716564
Molecular FormulaC57H38N2
Molecular Weight750.95 g/mol
Exact Mass750.30
IUPAC NameN-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine
SMILESc1ccc2cc3cc4cc5c(Nc6ccc(Cc7ccc(Nc8cccc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc89)cc7)cc6)cccc5cc4cc3cc2c1
InChIInChI=1S/C57H38N2/c1-3-9-40-26-46-32-50-34-54-42(28-48(50)30-44(46)24-38(40)7-1)11-5-13-56(54)58-52-19-15-36(16-20-52)23-37-17-21-53(22-18-37)59-57-14-6-12-43-29-49-31-45-25-39-8-2-4-10-41(39)27-47(45)33-51(49)35-55(43)57/h1-22,24-35,58-59H,23H2
InChIKeyCXCGLIBIPOQZEF-UHFFFAOYSA-N
XLogP15.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 515.99
H-Bond Donors ≤ 52
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 N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine?
The IUPAC name of N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine (CID 134716564) is N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine.
What is the SMILES notation for N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine?
The canonical SMILES for N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine is c1ccc2cc3cc4cc5c(Nc6ccc(Cc7ccc(Nc8cccc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc89)cc7)cc6)cccc5cc4cc3cc2c1.
What is the InChIKey of N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine?
The InChIKey is CXCGLIBIPOQZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2/c1-3-9-40-26-46-32-50-34-54-42(28-48(50)30-44(46)24-38(40)7-1)11-5-13-56(54)58-52-19-15-36(16-20-52)23-37-17-21-53(22-18-37)59-57-14-6-12-43-29-49-31-45-25-39-8-2-4-10-41(39)27-47(45)33-51(49)35-55(43)57/h1-22,24-35,58-59H,23H2.
What are the key properties of N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine?
N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine has a molecular weight of 750.95 g/mol, XLogP of 15.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine is sourced from PubChem (CID 134716564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).