5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

C48H32N2S — CID 122416705

IUPAC5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccccc4c23)cc1
InChIInChI=1S/C48H32N2S/c1-3-17-37(18-4-1)49(39-25-23-33-13-7-9-15-35(33)29-39)41-27-28-44-46(31-41)51-47-32-45(42-21-11-12-22-43(42)48(44)47)50(38-19-5-2-6-20-38)40-26-24-34-14-8-10-16-36(34)30-40/h1-32H
InChIKeyMXDKUNUWDVPOQS-UHFFFAOYSA-N
MW668.87 g/mol
LogP14.45
Rot. Bonds6

About 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (PubChem CID 122416705) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
PubChem CID122416705
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccccc4c23)cc1
InChIInChI=1S/C48H32N2S/c1-3-17-37(18-4-1)49(39-25-23-33-13-7-9-15-35(33)29-39)41-27-28-44-46(31-41)51-47-32-45(42-21-11-12-22-43(42)48(44)47)50(38-19-5-2-6-20-38)40-26-24-34-14-8-10-16-36(34)30-40/h1-32H
InChIKeyMXDKUNUWDVPOQS-UHFFFAOYSA-N
XLogP14.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
CID 162473451
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259996
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
7-bromo-N,N-diphenyldibenzothiophen-3-amine;7-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-3-amine;7-bromo-N-naphthalen-2-yl-N-phenyldibenzothiophen-3-amine;15-chloro-N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 158101946
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The IUPAC name of 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (CID 122416705) is 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.
What is the SMILES notation for 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The canonical SMILES for 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is c1ccc(N(c2ccc3ccccc3c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccccc4c23)cc1.
What is the InChIKey of 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The InChIKey is MXDKUNUWDVPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-3-17-37(18-4-1)49(39-25-23-33-13-7-9-15-35(33)29-39)41-27-28-44-46(31-41)51-47-32-45(42-21-11-12-22-43(42)48(44)47)50(38-19-5-2-6-20-38)40-26-24-34-14-8-10-16-36(34)30-40/h1-32H.
What are the key properties of 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine has a molecular weight of 668.87 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is sourced from PubChem (CID 122416705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).