9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine

C58H38N2OS — CID 166856138

IUPAC9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)oc3ccc5ccccc5c34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H38N2OS/c1-4-15-39(16-5-1)41-27-32-45(33-28-41)59(44-20-8-3-9-21-44)52-37-47(38-54-57(52)56-48-22-11-10-19-43(48)31-36-53(56)61-54)60(46-34-29-42(30-35-46)40-17-6-2-7-18-40)51-25-14-24-50-49-23-12-13-26-55(49)62-58(50)51/h1-38H
InChIKeyATNOHKLEIOMANL-UHFFFAOYSA-N
MW811.02 g/mol
LogP17.38
Rot. Bonds8

About 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine

9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine (PubChem CID 166856138) has the molecular formula C58H38N2OS and a molecular weight of 811.02 g/mol. Its IUPAC name is 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine.

Molecular Properties

Compound Name9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
PubChem CID166856138
Molecular FormulaC58H38N2OS
Molecular Weight811.02 g/mol
Exact Mass810.27
IUPAC Name9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)oc3ccc5ccccc5c34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H38N2OS/c1-4-15-39(16-5-1)41-27-32-45(33-28-41)59(44-20-8-3-9-21-44)52-37-47(38-54-57(52)56-48-22-11-10-19-43(48)31-36-53(56)61-54)60(46-34-29-42(30-35-46)40-17-6-2-7-18-40)51-25-14-24-50-49-23-12-13-26-55(49)62-58(50)51/h1-38H
InChIKeyATNOHKLEIOMANL-UHFFFAOYSA-N
XLogP17.38
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-N-dibenzothiophen-3-yl-9-N,9-N-diphenyl-11-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856034
9-N,11-N-diphenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856411
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenyldibenzothiophen-4-amine
CID 170031914
N-dibenzothiophen-4-yl-1-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 177131025
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164979745
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
N-dibenzothiophen-4-yl-9-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170239260
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
N-dibenzothiophen-4-yl-N-[4-(7-phenylnaphthalen-2-yl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164952492
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165109689

Frequently Asked Questions

What is the IUPAC name of 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine?
The IUPAC name of 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine (CID 166856138) is 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine.
What is the SMILES notation for 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine?
The canonical SMILES for 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine is c1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4c(c3)oc3ccc5ccccc5c34)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine?
The InChIKey is ATNOHKLEIOMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2OS/c1-4-15-39(16-5-1)41-27-32-45(33-28-41)59(44-20-8-3-9-21-44)52-37-47(38-54-57(52)56-48-22-11-10-19-43(48)31-36-53(56)61-54)60(46-34-29-42(30-35-46)40-17-6-2-7-18-40)51-25-14-24-50-49-23-12-13-26-55(49)62-58(50)51/h1-38H.
What are the key properties of 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine?
9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine has a molecular weight of 811.02 g/mol, XLogP of 17.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine is sourced from PubChem (CID 166856138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).