N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine

C44H27NS2 — CID 171434472

IUPACN-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine
SMILESc1ccc(-c2ccc3c(sc4ccccc43)c2N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C44H27NS2/c1-2-12-28(13-3-1)32-23-24-37-35-18-8-11-21-41(35)47-44(37)43(32)45(30-22-25-42-38(27-30)36-19-9-10-20-40(36)46-42)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39/h1-27H
InChIKeyBVUSOIWWCBHJDJ-UHFFFAOYSA-N
MW633.84 g/mol
LogP13.87
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine

N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine (PubChem CID 171434472) has the molecular formula C44H27NS2 and a molecular weight of 633.84 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine
PubChem CID171434472
Molecular FormulaC44H27NS2
Molecular Weight633.84 g/mol
Exact Mass633.16
IUPAC NameN-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine
SMILESc1ccc(-c2ccc3c(sc4ccccc43)c2N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C44H27NS2/c1-2-12-28(13-3-1)32-23-24-37-35-18-8-11-21-41(35)47-44(37)43(32)45(30-22-25-42-38(27-30)36-19-9-10-20-40(36)46-42)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39/h1-27H
InChIKeyBVUSOIWWCBHJDJ-UHFFFAOYSA-N
XLogP13.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 513.87
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-dibenzothiophen-2-yl-N-phenanthren-9-yl-1-phenyldibenzothiophen-4-amine
CID 171435211
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387
N-dibenzothiophen-4-yl-N-[4-[4-[di(dibenzothiophen-4-yl)amino]phenyl]phenyl]dibenzothiophen-4-amine;N-[4-[4-[dibenzothiophen-2-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine;N-[4-[4-[dibenzothiophen-4-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-4-amine;N-[4-[4-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine;1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-di(dibenzothiophen-2-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158061684
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435440
N-dibenzothiophen-4-yl-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 171435177
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364
N-dibenzothiophen-1-yl-N,3-diphenyldibenzothiophen-4-amine
CID 171435323
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305049
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-(2,6-diphenylphenyl)-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177128358

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine (CID 171434472) is N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine is c1ccc(-c2ccc3c(sc4ccccc43)c2N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine?
The InChIKey is BVUSOIWWCBHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS2/c1-2-12-28(13-3-1)32-23-24-37-35-18-8-11-21-41(35)47-44(37)43(32)45(30-22-25-42-38(27-30)36-19-9-10-20-40(36)46-42)39-26-29-14-4-5-15-31(29)33-16-6-7-17-34(33)39/h1-27H.
What are the key properties of N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine?
N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine has a molecular weight of 633.84 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 171434472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).