N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine

C29H18N2S — CID 123973582

IUPACN-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C29H18N2S/c1-30-21-12-14-23(15-13-21)31(22-8-3-2-4-9-22)24-16-18-27-26(19-24)29-25-10-6-5-7-20(25)11-17-28(29)32-27/h2-19H
InChIKeyAESURCIFFCDDHC-UHFFFAOYSA-N
MW426.54 g/mol
LogP9.23
Rot. Bonds3

About N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine

N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 123973582) has the molecular formula C29H18N2S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
PubChem CID123973582
Molecular FormulaC29H18N2S
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC NameN-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C29H18N2S/c1-30-21-12-14-23(15-13-21)31(22-8-3-2-4-9-22)24-16-18-27-26(19-24)29-25-10-6-5-7-20(25)11-17-28(29)32-27/h2-19H
InChIKeyAESURCIFFCDDHC-UHFFFAOYSA-N
XLogP9.23
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 90263586
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine (CID 123973582) is N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine?
The InChIKey is AESURCIFFCDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2S/c1-30-21-12-14-23(15-13-21)31(22-8-3-2-4-9-22)24-16-18-27-26(19-24)29-25-10-6-5-7-20(25)11-17-28(29)32-27/h2-19H.
What are the key properties of N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine?
N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine has a molecular weight of 426.54 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 123973582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).