N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine

C44H27NOS — CID 176821400

IUPACN-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3ccc3ccccc34)c3c2oc2ccccc23)cc1
InChIInChI=1S/C44H27NOS/c1-2-11-28(12-3-1)32-25-26-39(43-37-16-6-8-19-40(37)46-44(32)43)45(30-22-24-36-35-15-7-9-20-41(35)47-42(36)27-30)38-18-10-17-33-31-14-5-4-13-29(31)21-23-34(33)38/h1-27H
InChIKeyGXMLIZVNVJDPNT-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine

N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine (PubChem CID 176821400) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
PubChem CID176821400
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3ccc3ccccc34)c3c2oc2ccccc23)cc1
InChIInChI=1S/C44H27NOS/c1-2-11-28(12-3-1)32-25-26-39(43-37-16-6-8-19-40(37)46-44(32)43)45(30-22-24-36-35-15-7-9-20-41(35)47-42(36)27-30)38-18-10-17-33-31-14-5-4-13-29(31)21-23-34(33)38/h1-27H
InChIKeyGXMLIZVNVJDPNT-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 513.40
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-(3,4-diphenylphenyl)-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821447
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-phenanthren-1-yl-4-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820432
N-phenanthren-2-yl-N-phenanthren-9-yl-4-phenyldibenzofuran-1-amine
CID 176820953
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069315
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820875
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-dibenzofuran-1-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821060
N-[4-(2,5-diphenylphenyl)phenyl]-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176820885
N-phenanthren-2-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820506
N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
CID 176820661

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine (CID 176821400) is N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3ccc3ccccc34)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine?
The InChIKey is GXMLIZVNVJDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-11-28(12-3-1)32-25-26-39(43-37-16-6-8-19-40(37)46-44(32)43)45(30-22-24-36-35-15-7-9-20-41(35)47-42(36)27-30)38-18-10-17-33-31-14-5-4-13-29(31)21-23-34(33)38/h1-27H.
What are the key properties of N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine?
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine is sourced from PubChem (CID 176821400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).