N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine

C52H31NO2S — CID 158070951

IUPACN-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc(-c4cc5oc6ccccc6c5c5sc6ccccc6c45)cc3)cc2)c2ccc3c(c2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C52H31NO2S/c1-2-11-36(12-3-1)53(38-27-28-41-46(30-38)55-45-29-24-34-10-4-5-13-39(34)49(41)45)37-25-22-33(23-26-37)32-18-20-35(21-19-32)43-31-47-51(40-14-6-8-16-44(40)54-47)52-50(43)42-15-7-9-17-48(42)56-52/h1-31H
InChIKeyBLDBWMQCMRFOCI-UHFFFAOYSA-N
MW733.89 g/mol
LogP15.81
Rot. Bonds5

About N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine

N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine (PubChem CID 158070951) has the molecular formula C52H31NO2S and a molecular weight of 733.89 g/mol. Its IUPAC name is N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine
PubChem CID158070951
Molecular FormulaC52H31NO2S
Molecular Weight733.89 g/mol
Exact Mass733.21
IUPAC NameN-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc(-c4cc5oc6ccccc6c5c5sc6ccccc6c45)cc3)cc2)c2ccc3c(c2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C52H31NO2S/c1-2-11-36(12-3-1)53(38-27-28-41-46(30-38)55-45-29-24-34-10-4-5-13-39(34)49(41)45)37-25-22-33(23-26-37)32-18-20-35(21-19-32)43-31-47-51(40-14-6-8-16-44(40)54-47)52-50(43)42-15-7-9-17-48(42)56-52/h1-31H
InChIKeyBLDBWMQCMRFOCI-UHFFFAOYSA-N
XLogP15.81
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine with MolForge

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Related Compounds

N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-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-12-amine
CID 158009046
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176616745
N-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170033292
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031524
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenyldibenzothiophen-4-amine
CID 170031914
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 171434983
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)dibenzofuran-3-amine
CID 170032027
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-3-amine
CID 171435473
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzofuran-3-yl-N-phenylaniline
CID 170030516
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine?
The IUPAC name of N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine (CID 158070951) is N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine.
What is the SMILES notation for N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine?
The canonical SMILES for N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine is c1ccc(N(c2ccc(-c3ccc(-c4cc5oc6ccccc6c5c5sc6ccccc6c45)cc3)cc2)c2ccc3c(c2)oc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine?
The InChIKey is BLDBWMQCMRFOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO2S/c1-2-11-36(12-3-1)53(38-27-28-41-46(30-38)55-45-29-24-34-10-4-5-13-39(34)49(41)45)37-25-22-33(23-26-37)32-18-20-35(21-19-32)43-31-47-51(40-14-6-8-16-44(40)54-47)52-50(43)42-15-7-9-17-48(42)56-52/h1-31H.
What are the key properties of N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine?
N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine has a molecular weight of 733.89 g/mol, XLogP of 15.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(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-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine is sourced from PubChem (CID 158070951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).