N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine

C48H29NOS — CID 170136902

IUPACN-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5oc6ccccc6c5c4)cc3)cc21
InChIInChI=1S/C48H29NOS/c1-2-10-35-30(9-1)19-24-38-36-11-3-4-12-37(36)42(29-43(35)38)31-17-20-32(21-18-31)49(33-23-26-46-44(27-33)39-13-5-7-15-45(39)50-46)34-22-25-41-40-14-6-8-16-47(40)51-48(41)28-34/h1-29H
InChIKeyWTQITWJVPJSIIP-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine

N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine (PubChem CID 170136902) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
PubChem CID170136902
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5oc6ccccc6c5c4)cc3)cc21
InChIInChI=1S/C48H29NOS/c1-2-10-35-30(9-1)19-24-38-36-11-3-4-12-37(36)42(29-43(35)38)31-17-20-32(21-18-31)49(33-23-26-46-44(27-33)39-13-5-7-15-45(39)50-46)34-22-25-41-40-14-6-8-16-47(40)51-48(41)28-34/h1-29H
InChIKeyWTQITWJVPJSIIP-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-chrysen-2-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 170137660
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
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-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031524
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
CID 170137144
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031847
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-2-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 160932479
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
CID 177294765

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine (CID 170136902) is N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine is c1ccc2c(c1)ccc1c3ccccc3c(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5oc6ccccc6c5c4)cc3)cc21.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine?
The InChIKey is WTQITWJVPJSIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-2-10-35-30(9-1)19-24-38-36-11-3-4-12-37(36)42(29-43(35)38)31-17-20-32(21-18-31)49(33-23-26-46-44(27-33)39-13-5-7-15-45(39)50-46)34-22-25-41-40-14-6-8-16-47(40)51-48(41)28-34/h1-29H.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine?
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-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-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine is sourced from PubChem (CID 170136902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).