N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine

C40H25NS — CID 129118387

IUPACN,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
SMILESc1ccc2c(c1)cc(N(c1ccc3sc4ccccc4c3c1)c1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C40H25NS/c1-3-13-29-26(11-1)23-37(33-17-7-5-15-31(29)33)41(28-21-22-40-36(25-28)35-19-9-10-20-39(35)42-40)38-24-27-12-2-4-14-30(27)32-16-6-8-18-34(32)38/h1-25H
InChIKeyUQNLQTYNQRKEKB-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine

N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine (PubChem CID 129118387) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
PubChem CID129118387
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
SMILESc1ccc2c(c1)cc(N(c1ccc3sc4ccccc4c3c1)c1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C40H25NS/c1-3-13-29-26(11-1)23-37(33-17-7-5-15-31(29)33)41(28-21-22-40-36(25-28)35-19-9-10-20-39(35)42-40)38-24-27-12-2-4-14-30(27)32-16-6-8-18-34(32)38/h1-25H
InChIKeyUQNLQTYNQRKEKB-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
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-dibenzothiophen-2-yl-N-phenanthren-9-yl-1-phenyldibenzothiophen-4-amine
CID 171435211
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-dibenzothiophen-2-yl-N-phenanthren-9-yl-3-phenyldibenzothiophen-4-amine
CID 171434472
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364
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-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-(9,9-diphenylfluoren-3-yl)-N-phenanthren-9-yldibenzothiophen-2-amine
CID 155305066
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
CID 129118404
N-dibenzothiophen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170040717
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 88898950
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 160677532

Frequently Asked Questions

What is the IUPAC name of N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine?
The IUPAC name of N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine (CID 129118387) is N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine?
The canonical SMILES for N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine is c1ccc2c(c1)cc(N(c1ccc3sc4ccccc4c3c1)c1cc3ccccc3c3ccccc13)c1ccccc12.
What is the InChIKey of N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine?
The InChIKey is UQNLQTYNQRKEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-3-13-29-26(11-1)23-37(33-17-7-5-15-31(29)33)41(28-21-22-40-36(25-28)35-19-9-10-20-39(35)42-40)38-24-27-12-2-4-14-30(27)32-16-6-8-18-34(32)38/h1-25H.
What are the key properties of N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine?
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 129118387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).