N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

C46H29NS — CID 170140482

IUPACN-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4sc5ccc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(42-15-8-16-43-46(42)45-38-14-7-5-12-33(38)22-28-44(45)48-43)36-25-19-34-21-26-39-37-13-6-4-11-32(37)20-27-40(39)41(34)29-36/h1-29H
InChIKeyLEWULERLAGHVEC-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (PubChem CID 170140482) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
PubChem CID170140482
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4sc5ccc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(42-15-8-16-43-46(42)45-38-14-7-5-12-33(38)22-28-44(45)48-43)36-25-19-34-21-26-39-37-13-6-4-11-32(37)20-27-40(39)41(34)29-36/h1-29H
InChIKeyLEWULERLAGHVEC-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
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-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)-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-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-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-(4-phenylphenyl)-N-[4-(4-phenylphenyl)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 165009860
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165062294
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The IUPAC name of N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (CID 170140482) is N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.
What is the SMILES notation for N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The canonical SMILES for N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is c1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4sc5ccc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The InChIKey is LEWULERLAGHVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(42-15-8-16-43-46(42)45-38-14-7-5-12-33(38)22-28-44(45)48-43)36-25-19-34-21-26-39-37-13-6-4-11-32(37)20-27-40(39)41(34)29-36/h1-29H.
What are the key properties of N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is sourced from PubChem (CID 170140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).