N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine

C48H33NOS — CID 152892204

IUPACN-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine
SMILESc1ccc(CC(c2ccccc2)c2cc3c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc4sc3c3ccccc23)cc1
InChIInChI=1S/C48H33NOS/c1-4-14-32(15-5-1)28-41(33-16-6-2-7-17-33)42-31-44-39-26-24-36(30-47(39)51-48(44)40-22-11-10-20-37(40)42)49(34-18-8-3-9-19-34)35-25-27-46-43(29-35)38-21-12-13-23-45(38)50-46/h1-27,29-31,41H,28H2
InChIKeyUDQXYRCZMYOHKE-UHFFFAOYSA-N
MW671.87 g/mol
LogP13.95
Rot. Bonds7

About N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine

N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine (PubChem CID 152892204) has the molecular formula C48H33NOS and a molecular weight of 671.87 g/mol. Its IUPAC name is N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine.

Molecular Properties

Compound NameN-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine
PubChem CID152892204
Molecular FormulaC48H33NOS
Molecular Weight671.87 g/mol
Exact Mass671.23
IUPAC NameN-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine
SMILESc1ccc(CC(c2ccccc2)c2cc3c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc4sc3c3ccccc23)cc1
InChIInChI=1S/C48H33NOS/c1-4-14-32(15-5-1)28-41(33-16-6-2-7-17-33)42-31-44-39-26-24-36(30-47(39)51-48(44)40-22-11-10-20-37(40)42)49(34-18-8-3-9-19-34)35-25-27-46-43(29-35)38-21-12-13-23-45(38)50-46/h1-27,29-31,41H,28H2
InChIKeyUDQXYRCZMYOHKE-UHFFFAOYSA-N
XLogP13.95
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
CID 163831644
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N,N-diphenyldibenzofuran-2-amine
CID 58038469
8-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-8-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-2,8-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 161307551
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-yl)dibenzofuran-2-amine
CID 130465348
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-naphtho[1,2-b][1]benzothiol-5-yl-N-phenyl-8-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine
CID 155172905
6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(4-phenylphenyl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475623
2-N-dibenzofuran-2-yl-7-N,7-N-diphenyl-2-N-[8-(N-phenylanilino)dibenzofuran-2-yl]dibenzofuran-2,7-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 158809298
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine?
The IUPAC name of N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine (CID 152892204) is N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine.
What is the SMILES notation for N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine?
The canonical SMILES for N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine is c1ccc(CC(c2ccccc2)c2cc3c4ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc4sc3c3ccccc23)cc1.
What is the InChIKey of N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine?
The InChIKey is UDQXYRCZMYOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NOS/c1-4-14-32(15-5-1)28-41(33-16-6-2-7-17-33)42-31-44-39-26-24-36(30-47(39)51-48(44)40-22-11-10-20-37(40)42)49(34-18-8-3-9-19-34)35-25-27-46-43(29-35)38-21-12-13-23-45(38)50-46/h1-27,29-31,41H,28H2.
What are the key properties of N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine?
N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine has a molecular weight of 671.87 g/mol, XLogP of 13.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine is sourced from PubChem (CID 152892204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).