N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine

C36H23NS — CID 170130330

IUPACN-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C36H23NS/c1-2-10-26(11-3-1)37(34-15-8-14-33-32-13-6-7-16-35(32)38-36(33)34)27-19-22-29-25(23-27)18-21-30-28-12-5-4-9-24(28)17-20-31(29)30/h1-23H
InChIKeyNHTAMDKITAERQR-UHFFFAOYSA-N
MW501.65 g/mol
LogP10.98
Rot. Bonds3

About N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine

N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine (PubChem CID 170130330) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
PubChem CID170130330
Molecular FormulaC36H23NS
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC NameN-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C36H23NS/c1-2-10-26(11-3-1)37(34-15-8-14-33-32-13-6-7-16-35(32)38-36(33)34)27-19-22-29-25(23-27)18-21-30-28-12-5-4-9-24(28)17-20-31(29)30/h1-23H
InChIKeyNHTAMDKITAERQR-UHFFFAOYSA-N
XLogP10.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 510.98
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-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
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-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
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
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine (CID 170130330) is N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine?
The InChIKey is NHTAMDKITAERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-2-10-26(11-3-1)37(34-15-8-14-33-32-13-6-7-16-35(32)38-36(33)34)27-19-22-29-25(23-27)18-21-30-28-12-5-4-9-24(28)17-20-31(29)30/h1-23H.
What are the key properties of N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine?
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine has a molecular weight of 501.65 g/mol, XLogP of 10.98, 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-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 170130330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).