N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine

C44H27NS2 — CID 138718885

IUPACN-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)cc3)ccc12
InChIInChI=1S/C44H27NS2/c1-2-10-33-29(9-1)19-20-31-27-30(23-26-34(31)33)28-21-24-32(25-22-28)45(39-15-7-13-37-35-11-3-5-17-41(35)46-43(37)39)40-16-8-14-38-36-12-4-6-18-42(36)47-44(38)40/h1-27H
InChIKeyHLKPUZUEASSQSH-UHFFFAOYSA-N
MW633.84 g/mol
LogP13.87
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine

N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine (PubChem CID 138718885) has the molecular formula C44H27NS2 and a molecular weight of 633.84 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
PubChem CID138718885
Molecular FormulaC44H27NS2
Molecular Weight633.84 g/mol
Exact Mass633.16
IUPAC NameN-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)cc3)ccc12
InChIInChI=1S/C44H27NS2/c1-2-10-33-29(9-1)19-20-31-27-30(23-26-34(31)33)28-21-24-32(25-22-28)45(39-15-7-13-37-35-11-3-5-17-41(35)46-43(37)39)40-16-8-14-38-36-12-4-6-18-42(36)47-44(38)40/h1-27H
InChIKeyHLKPUZUEASSQSH-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-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 167396822
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-dibenzothiophen-3-yl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 166566346
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-(4-phenanthren-2-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;N-(4-phenanthren-3-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;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-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 165009860
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine (CID 138718885) is N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine is c1ccc2c(c1)ccc1cc(-c3ccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)cc3)ccc12.
What is the InChIKey of N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is HLKPUZUEASSQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS2/c1-2-10-33-29(9-1)19-20-31-27-30(23-26-34(31)33)28-21-24-32(25-22-28)45(39-15-7-13-37-35-11-3-5-17-41(35)46-43(37)39)40-16-8-14-38-36-12-4-6-18-42(36)47-44(38)40/h1-27H.
What are the key properties of N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine?
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-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-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 138718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).