N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine

C48H29NOS — CID 176820541

IUPACN-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C48H29NOS/c1-4-14-36-30(10-1)12-9-17-38(36)40-25-26-43(47-41-16-5-7-18-44(41)50-48(40)47)49(34-23-27-46-42(29-34)39-15-6-8-19-45(39)51-46)33-22-24-37-32(28-33)21-20-31-11-2-3-13-35(31)37/h1-29H
InChIKeyKMWZRRPFXXXHRN-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine

N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine (PubChem CID 176820541) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
PubChem CID176820541
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C48H29NOS/c1-4-14-36-30(10-1)12-9-17-38(36)40-25-26-43(47-41-16-5-7-18-44(41)50-48(40)47)49(34-23-27-46-42(29-34)39-15-6-8-19-45(39)51-46)33-22-24-37-32(28-33)21-20-31-11-2-3-13-35(31)37/h1-29H
InChIKeyKMWZRRPFXXXHRN-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.55
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-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176821102
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176820668
4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820794
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
4-naphthalen-1-yl-N-naphthalen-2-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820677
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(4-phenanthren-3-ylphenyl)dibenzofuran-1-amine
CID 176820935
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069315
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820785
N-(4-naphthalen-1-yldibenzofuran-1-yl)-N-phenanthren-2-yl-9-phenylcarbazol-2-amine
CID 176820503

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine?
The IUPAC name of N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine (CID 176820541) is N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine is c1ccc2c(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1.
What is the InChIKey of N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine?
The InChIKey is KMWZRRPFXXXHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-4-14-36-30(10-1)12-9-17-38(36)40-25-26-43(47-41-16-5-7-18-44(41)50-48(40)47)49(34-23-27-46-42(29-34)39-15-6-8-19-45(39)51-46)33-22-24-37-32(28-33)21-20-31-11-2-3-13-35(31)37/h1-29H.
What are the key properties of N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine?
N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine has a molecular weight of 667.83 g/mol, XLogP of 14.55, 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-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine is sourced from PubChem (CID 176820541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).