N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine

C52H35NS — CID 142614622

IUPACN-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
SMILESC1=Cc2sc3cc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)ccc3c2CC1
InChIInChI=1S/C52H35NS/c1-3-12-45-35(8-1)16-18-37-20-22-40(31-49(37)45)34-24-26-42(27-25-34)53(44-28-29-48-47-14-5-6-15-51(47)54-52(48)33-44)43-11-7-10-39(30-43)41-23-21-38-19-17-36-9-2-4-13-46(36)50(38)32-41/h1-4,6-13,15-33H,5,14H2
InChIKeyJEHGHNVBJTYHPY-UHFFFAOYSA-N
MW705.93 g/mol
LogP15.28
Rot. Bonds5

About N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine

N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine (PubChem CID 142614622) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
PubChem CID142614622
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
SMILESC1=Cc2sc3cc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)ccc3c2CC1
InChIInChI=1S/C52H35NS/c1-3-12-45-35(8-1)16-18-37-20-22-40(31-49(37)45)34-24-26-42(27-25-34)53(44-28-29-48-47-14-5-6-15-51(47)54-52(48)33-44)43-11-7-10-39(30-43)41-23-21-38-19-17-36-9-2-4-13-46(36)50(38)32-41/h1-4,6-13,15-33H,5,14H2
InChIKeyJEHGHNVBJTYHPY-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 515.28
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-(8,9-dihydrodibenzothiophen-3-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-2-amine
CID 175613411
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline
CID 155318242
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine?
The IUPAC name of N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine (CID 142614622) is N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine.
What is the SMILES notation for N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine?
The canonical SMILES for N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine is C1=Cc2sc3cc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)ccc3c2CC1.
What is the InChIKey of N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine?
The InChIKey is JEHGHNVBJTYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-3-12-45-35(8-1)16-18-37-20-22-40(31-49(37)45)34-24-26-42(27-25-34)53(44-28-29-48-47-14-5-6-15-51(47)54-52(48)33-44)43-11-7-10-39(30-43)41-23-21-38-19-17-36-9-2-4-13-46(36)50(38)32-41/h1-4,6-13,15-33H,5,14H2.
What are the key properties of N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine?
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine has a molecular weight of 705.93 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine is sourced from PubChem (CID 142614622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).