N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine

C40H25NS — CID 170140491

IUPACN-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-10-28(11-3-1)41(37-15-8-14-35-34(37)23-24-39-40(35)36-13-6-7-16-38(36)42-39)29-19-22-31-27(25-29)18-21-32-30-12-5-4-9-26(30)17-20-33(31)32/h1-25H
InChIKeyRHVVHQACAWOHCK-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine

N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine (PubChem CID 170140491) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
PubChem CID170140491
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-10-28(11-3-1)41(37-15-8-14-35-34(37)23-24-39-40(35)36-13-6-7-16-38(36)42-39)29-19-22-31-27(25-29)18-21-32-30-12-5-4-9-26(30)17-20-33(31)32/h1-25H
InChIKeyRHVVHQACAWOHCK-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N,N-diphenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-1-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-3-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165026366
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine?
The IUPAC name of N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine (CID 170140491) is N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine.
What is the SMILES notation for N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine?
The canonical SMILES for N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine is c1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2ccc2sc4ccccc4c23)cc1.
What is the InChIKey of N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine?
The InChIKey is RHVVHQACAWOHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-10-28(11-3-1)41(37-15-8-14-35-34(37)23-24-39-40(35)36-13-6-7-16-38(36)42-39)29-19-22-31-27(25-29)18-21-32-30-12-5-4-9-26(30)17-20-33(31)32/h1-25H.
What are the key properties of N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine?
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine is sourced from PubChem (CID 170140491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).