N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine

C44H27NOS — CID 168809996

IUPACN-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C44H27NOS/c1-2-9-34-28(8-1)16-17-30-20-23-32(26-40(30)34)45(33-24-25-38-37-11-4-6-15-42(37)47-43(38)27-33)31-21-18-29(19-22-31)35-12-7-13-39-36-10-3-5-14-41(36)46-44(35)39/h1-27H
InChIKeyYFHHDMQNQHZXTA-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine

N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine (PubChem CID 168809996) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
PubChem CID168809996
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C44H27NOS/c1-2-9-34-28(8-1)16-17-30-20-23-32(26-40(30)34)45(33-24-25-38-37-11-4-6-15-42(37)47-43(38)27-33)31-21-18-29(19-22-31)35-12-7-13-39-36-10-3-5-14-41(36)46-44(35)39/h1-27H
InChIKeyYFHHDMQNQHZXTA-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-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 164966685
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 168809728
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
CID 164992674
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-ylaniline
CID 167324054
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]chrysen-3-amine
CID 171399261
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
CID 164974664
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]triphenylen-2-amine
CID 157196864

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine (CID 168809996) is N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine is c1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The InChIKey is YFHHDMQNQHZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-9-34-28(8-1)16-17-30-20-23-32(26-40(30)34)45(33-24-25-38-37-11-4-6-15-42(37)47-43(38)27-33)31-21-18-29(19-22-31)35-12-7-13-39-36-10-3-5-14-41(36)46-44(35)39/h1-27H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-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-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine is sourced from PubChem (CID 168809996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).