N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine

C46H29NS — CID 176821444

IUPACN,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)c3c2sc2ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)39-26-27-43(45-40-16-8-9-17-44(40)48-46(39)45)47(35-24-22-33-20-18-31-12-4-6-14-37(31)41(33)28-35)36-25-23-34-21-19-32-13-5-7-15-38(32)42(34)29-36/h1-29H
InChIKeyDGYPNFBWSONFGE-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine

N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine (PubChem CID 176821444) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
PubChem CID176821444
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)c3c2sc2ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)39-26-27-43(45-40-16-8-9-17-44(40)48-46(39)45)47(35-24-22-33-20-18-31-12-4-6-14-37(31)41(33)28-35)36-25-23-34-21-19-32-13-5-7-15-38(32)42(34)29-36/h1-29H
InChIKeyDGYPNFBWSONFGE-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-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 176820527
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzothiophen-1-amine
CID 176820964
4-phenyl-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744420
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[4-[2-(2-naphthalen-1-ylphenyl)phenyl]phenyl]-4-phenyldibenzothiophen-1-amine
CID 168848047
N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176821261
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168848106
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yl-1-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-amine
CID 176820484
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
4-naphthalen-1-yl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 168847673
N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
CID 177080960
4-naphthalen-1-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 168848036
N-phenyl-N,10-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170675156

Frequently Asked Questions

What is the IUPAC name of N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine?
The IUPAC name of N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine (CID 176821444) is N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine?
The canonical SMILES for N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)c3c2sc2ccccc23)cc1.
What is the InChIKey of N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine?
The InChIKey is DGYPNFBWSONFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-30(11-3-1)39-26-27-43(45-40-16-8-9-17-44(40)48-46(39)45)47(35-24-22-33-20-18-31-12-4-6-14-37(31)41(33)28-35)36-25-23-34-21-19-32-13-5-7-15-38(32)42(34)29-36/h1-29H.
What are the key properties of N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine?
N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-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,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 176821444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).