N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine

C51H32N2S — CID 163626318

IUPACN,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3nccc4c3sc3ccccc34)cc1)c1ccccc12
InChIInChI=1S/C51H32N2S/c1-3-13-39-35(11-1)31-47(43-17-7-5-15-41(39)43)33-21-25-37(26-22-33)53(51-50-46(29-30-52-51)45-19-9-10-20-49(45)54-50)38-27-23-34(24-28-38)48-32-36-12-2-4-14-40(36)42-16-6-8-18-44(42)48/h1-32H
InChIKeyHSHTZAJBGLDXJL-UHFFFAOYSA-N
MW704.90 g/mol
LogP14.87
Rot. Bonds5

About N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine

N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine (PubChem CID 163626318) has the molecular formula C51H32N2S and a molecular weight of 704.90 g/mol. Its IUPAC name is N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine.

Molecular Properties

Compound NameN,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
PubChem CID163626318
Molecular FormulaC51H32N2S
Molecular Weight704.90 g/mol
Exact Mass704.23
IUPAC NameN,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3nccc4c3sc3ccccc34)cc1)c1ccccc12
InChIInChI=1S/C51H32N2S/c1-3-13-39-35(11-1)31-47(43-17-7-5-15-41(39)43)33-21-25-37(26-22-33)53(51-50-46(29-30-52-51)45-19-9-10-20-49(45)54-50)38-27-23-34(24-28-38)48-32-36-12-2-4-14-40(36)42-16-6-8-18-44(42)48/h1-32H
InChIKeyHSHTZAJBGLDXJL-UHFFFAOYSA-N
XLogP14.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 166862238
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 166860562
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789429
N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzofuro[2,3-c]pyridin-1-amine
CID 166860628
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(4-phenanthren-9-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
CID 164994948
2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
CID 156558364
N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 169007439
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The IUPAC name of N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine (CID 163626318) is N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine.
What is the SMILES notation for N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The canonical SMILES for N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine is c1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3nccc4c3sc3ccccc34)cc1)c1ccccc12.
What is the InChIKey of N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The InChIKey is HSHTZAJBGLDXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-13-39-35(11-1)31-47(43-17-7-5-15-41(39)43)33-21-25-37(26-22-33)53(51-50-46(29-30-52-51)45-19-9-10-20-49(45)54-50)38-27-23-34(24-28-38)48-32-36-12-2-4-14-40(36)42-16-6-8-18-44(42)48/h1-32H.
What are the key properties of N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine has a molecular weight of 704.90 g/mol, XLogP of 14.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine is sourced from PubChem (CID 163626318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).