N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine

C50H31NS2 — CID 118616579

IUPACN-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccc7ccccc7c6c5c4)c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C50H31NS2/c1-2-8-32(9-3-1)33-14-16-34(17-15-33)35-18-22-38(23-19-35)51(39-24-28-45-43(30-39)49-41-12-6-4-10-36(41)20-26-47(49)52-45)40-25-29-46-44(31-40)50-42-13-7-5-11-37(42)21-27-48(50)53-46/h1-31H
InChIKeyFLQPIVRXBZRXKZ-UHFFFAOYSA-N
MW709.94 g/mol
LogP15.53
Rot. Bonds5

About N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine

N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 118616579) has the molecular formula C50H31NS2 and a molecular weight of 709.94 g/mol. Its IUPAC name is N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
PubChem CID118616579
Molecular FormulaC50H31NS2
Molecular Weight709.94 g/mol
Exact Mass709.19
IUPAC NameN-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccc7ccccc7c6c5c4)c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C50H31NS2/c1-2-8-32(9-3-1)33-14-16-34(17-15-33)35-18-22-38(23-19-35)51(39-24-28-45-43(30-39)49-41-12-6-4-10-36(41)20-26-47(49)52-45)40-25-29-46-44(31-40)50-42-13-7-5-11-37(42)21-27-48(50)53-46/h1-31H
InChIKeyFLQPIVRXBZRXKZ-UHFFFAOYSA-N
XLogP15.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091

Frequently Asked Questions

What is the IUPAC name of N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine (CID 118616579) is N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccc7ccccc7c6c5c4)c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1.
What is the InChIKey of N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine?
The InChIKey is FLQPIVRXBZRXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS2/c1-2-8-32(9-3-1)33-14-16-34(17-15-33)35-18-22-38(23-19-35)51(39-24-28-45-43(30-39)49-41-12-6-4-10-36(41)20-26-47(49)52-45)40-25-29-46-44(31-40)50-42-13-7-5-11-37(42)21-27-48(50)53-46/h1-31H.
What are the key properties of N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine?
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine has a molecular weight of 709.94 g/mol, XLogP of 15.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 118616579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).