N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine

C48H29NOS — CID 168809658

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4ccccc4c4c3oc3ccccc34)cc12
InChIInChI=1S/C48H29NOS/c1-3-12-36-30(10-1)20-21-32-24-27-35(29-42(32)36)49(43-28-33-11-2-4-13-37(33)46-41-15-5-7-18-44(41)50-47(43)46)34-25-22-31(23-26-34)38-16-9-17-40-39-14-6-8-19-45(39)51-48(38)40/h1-29H
InChIKeyXXANTAUHZJUERY-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine (PubChem CID 168809658) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine
PubChem CID168809658
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4ccccc4c4c3oc3ccccc34)cc12
InChIInChI=1S/C48H29NOS/c1-3-12-36-30(10-1)20-21-32-24-27-35(29-42(32)36)49(43-28-33-11-2-4-13-37(33)46-41-15-5-7-18-44(41)50-47(43)46)34-25-22-31(23-26-34)38-16-9-17-40-39-14-6-8-19-45(39)51-48(38)40/h1-29H
InChIKeyXXANTAUHZJUERY-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-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine
CID 168809799
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 163685896
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-6-amine
CID 170032563
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820620
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171435269
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N,N-bis(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)naphtho[2,1-b][1]benzofuran-6-amine;N,N-bis(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)naphtho[2,1-b][1]benzofuran-8-amine;N,N-bis[4-(6-phenylnaphtho[2,1-b][1]benzothiol-8-yl)phenyl]naphtho[2,1-b][1]benzofuran-6-amine
CID 163475552
N-dibenzofuran-1-yl-N-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737320
N-(4-dibenzofuran-4-ylphenyl)-N-(6-dibenzothiophen-4-ylphenanthren-3-yl)dibenzofuran-3-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(7-dibenzothiophen-4-ylphenanthren-2-yl)dibenzofuran-3-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzofuran-3-amine
CID 165090729
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 158802733
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 159541648

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine (CID 168809658) is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine is c1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4ccccc4c4c3oc3ccccc34)cc12.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine?
The InChIKey is XXANTAUHZJUERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-3-12-36-30(10-1)20-21-32-24-27-35(29-42(32)36)49(43-28-33-11-2-4-13-37(33)46-41-15-5-7-18-44(41)50-47(43)46)34-25-22-31(23-26-34)38-16-9-17-40-39-14-6-8-19-45(39)51-48(38)40/h1-29H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-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-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine is sourced from PubChem (CID 168809658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).