N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

C54H33NOS — CID 171738987

IUPACN-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
SMILESc1ccc(-c2c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5oc6c7ccccc7ccc6c45)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H33NOS/c1-2-14-35(15-3-1)51-44-20-8-6-17-40(44)41-18-7-9-21-45(41)52(51)36-25-28-37(29-26-36)55(38-30-32-43-42-19-10-11-24-49(42)57-50(43)33-38)47-22-12-23-48-53(47)46-31-27-34-13-4-5-16-39(34)54(46)56-48/h1-33H
InChIKeyBJNAHKVJBZGUSG-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

About N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738987) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171738987
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
SMILESc1ccc(-c2c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5oc6c7ccccc7ccc6c45)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H33NOS/c1-2-14-35(15-3-1)51-44-20-8-6-17-40(44)41-18-7-9-21-45(41)52(51)36-25-28-37(29-26-36)55(38-30-32-43-42-19-10-11-24-49(42)57-50(43)33-38)47-22-12-23-48-53(47)46-31-27-34-13-4-5-16-39(34)54(46)56-48/h1-33H
InChIKeyBJNAHKVJBZGUSG-UHFFFAOYSA-N
XLogP16.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 516.22
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-dibenzothiophen-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737953
N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737995
N-dibenzothiophen-3-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738900
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739447
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171737614
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739402
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738155
N-(3-dibenzothiophen-1-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171738819
N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737711
N-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-1-amine
CID 167397714
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-amine
CID 169063637
N-dibenzofuran-2-yl-N-[3-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738912

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (CID 171738987) is N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is c1ccc(-c2c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5oc6c7ccccc7ccc6c45)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is BJNAHKVJBZGUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-2-14-35(15-3-1)51-44-20-8-6-17-40(44)41-18-7-9-21-45(41)52(51)36-25-28-37(29-26-36)55(38-30-32-43-42-19-10-11-24-49(42)57-50(43)33-38)47-22-12-23-48-53(47)46-31-27-34-13-4-5-16-39(34)54(46)56-48/h1-33H.
What are the key properties of N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?
N-dibenzothiophen-3-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 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-[4-(10-phenylphenanthren-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).