N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine

C46H29NS — CID 170140698

IUPACN-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc4cc5sc6ccccc6c5cc34)c3cccc4ccc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-24-35(25-21-31)47(42-17-9-14-34-28-45-41(29-40(34)42)38-16-6-7-19-44(38)48-45)43-18-8-13-33-23-26-37-36-15-5-4-12-32(36)22-27-39(37)46(33)43/h1-29H
InChIKeyNWDQECQVAIQUBU-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine

N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine (PubChem CID 170140698) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
PubChem CID170140698
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc4cc5sc6ccccc6c5cc34)c3cccc4ccc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-24-35(25-21-31)47(42-17-9-14-34-28-45-41(29-40(34)42)38-16-6-7-19-44(38)48-45)43-18-8-13-33-23-26-37-36-15-5-4-12-32(36)22-27-39(37)46(33)43/h1-29H
InChIKeyNWDQECQVAIQUBU-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-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 170137930
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-(4-phenylphenyl)-N-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)dibenzofuran-3-amine
CID 161049326
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 167184254
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232

Frequently Asked Questions

What is the IUPAC name of N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine?
The IUPAC name of N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine (CID 170140698) is N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine.
What is the SMILES notation for N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine?
The canonical SMILES for N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine is c1ccc(-c2ccc(N(c3cccc4cc5sc6ccccc6c5cc34)c3cccc4ccc5c6ccccc6ccc5c34)cc2)cc1.
What is the InChIKey of N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine?
The InChIKey is NWDQECQVAIQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-30(11-3-1)31-20-24-35(25-21-31)47(42-17-9-14-34-28-45-41(29-40(34)42)38-16-6-7-19-44(38)48-45)43-18-8-13-33-23-26-37-36-15-5-4-12-32(36)22-27-39(37)46(33)43/h1-29H.
What are the key properties of N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine?
N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-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-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine is sourced from PubChem (CID 170140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).