2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine

C60H38N4S2 — CID 170266652

IUPAC2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
SMILESc1ccc2cc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc7ccccc7c6)ccc54)c3)ccc2c1
InChIInChI=1S/C60H38N4S2/c1-3-11-43-35-49(29-19-39(43)9-1)63(47-25-21-41(22-26-47)59-61-55-13-5-7-15-57(55)65-59)51-31-33-53-45(37-51)17-18-46-38-52(32-34-54(46)53)64(50-30-20-40-10-2-4-12-44(40)36-50)48-27-23-42(24-28-48)60-62-56-14-6-8-16-58(56)66-60/h1-38H
InChIKeyQOVQXVMYEKMOLY-UHFFFAOYSA-N
MW879.13 g/mol
LogP17.79
Rot. Bonds8

About 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine

2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine (PubChem CID 170266652) has the molecular formula C60H38N4S2 and a molecular weight of 879.13 g/mol. Its IUPAC name is 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
PubChem CID170266652
Molecular FormulaC60H38N4S2
Molecular Weight879.13 g/mol
Exact Mass878.25
IUPAC Name2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
SMILESc1ccc2cc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc7ccccc7c6)ccc54)c3)ccc2c1
InChIInChI=1S/C60H38N4S2/c1-3-11-43-35-49(29-19-39(43)9-1)63(47-25-21-41(22-26-47)59-61-55-13-5-7-15-57(55)65-59)51-31-33-53-45(37-51)17-18-46-38-52(32-34-54(46)53)64(50-30-20-40-10-2-4-12-44(40)36-50)48-27-23-42(24-28-48)60-62-56-14-6-8-16-58(56)66-60/h1-38H
InChIKeyQOVQXVMYEKMOLY-UHFFFAOYSA-N
XLogP17.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.13
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483398
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
CID 164939140
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine
CID 165150298
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
CID 170266724
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine (CID 170266652) is 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine is c1ccc2cc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc7ccccc7c6)ccc54)c3)ccc2c1.
What is the InChIKey of 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine?
The InChIKey is QOVQXVMYEKMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S2/c1-3-11-43-35-49(29-19-39(43)9-1)63(47-25-21-41(22-26-47)59-61-55-13-5-7-15-57(55)65-59)51-31-33-53-45(37-51)17-18-46-38-52(32-34-54(46)53)64(50-30-20-40-10-2-4-12-44(40)36-50)48-27-23-42(24-28-48)60-62-56-14-6-8-16-58(56)66-60/h1-38H.
What are the key properties of 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine?
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine has a molecular weight of 879.13 g/mol, XLogP of 17.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine is sourced from PubChem (CID 170266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).