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

C48H29NO2S — CID 174322209

IUPACN-[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
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc7ccccc7c6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C48H29NO2S/c1-2-10-30(11-3-1)32-12-8-13-35(28-32)49(40-17-9-16-37-36-14-5-7-19-45(36)52-48(37)40)34-23-20-31(21-24-34)33-22-25-39-44(29-33)51-43-27-26-42-46(47(39)43)38-15-4-6-18-41(38)50-42/h1-29H
InChIKeyJXHXELIKSBLFDV-UHFFFAOYSA-N
MW683.83 g/mol
LogP14.66
Rot. Bonds5

About 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

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 (PubChem CID 174322209) has the molecular formula C48H29NO2S and a molecular weight of 683.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID174322209
Molecular FormulaC48H29NO2S
Molecular Weight683.83 g/mol
Exact Mass683.19
IUPAC NameN-[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
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc7ccccc7c6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C48H29NO2S/c1-2-10-30(11-3-1)32-12-8-13-35(28-32)49(40-17-9-16-37-36-14-5-7-19-45(36)52-48(37)40)34-23-20-31(21-24-34)33-22-25-39-44(29-33)51-43-27-26-42-46(47(39)43)38-15-4-6-18-41(38)50-42/h1-29H
InChIKeyJXHXELIKSBLFDV-UHFFFAOYSA-N
XLogP14.66
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenyldibenzothiophen-4-amine
CID 170031914
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)dibenzofuran-1-amine
CID 174321862
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-1-amine
CID 164950019
N-[3-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084667
N-dibenzothiophen-4-yl-1-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 177131025
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine
CID 164949044
N-dibenzothiophen-4-yl-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine
CID 154605494
N-[3-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084663
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
N-dibenzothiophen-4-yl-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-1-amine;N-dibenzothiophen-4-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-amine;N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine;N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-1-amine
CID 163806431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc7ccccc7c6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JXHXELIKSBLFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NO2S/c1-2-10-30(11-3-1)32-12-8-13-35(28-32)49(40-17-9-16-37-36-14-5-7-19-45(36)52-48(37)40)34-23-20-31(21-24-34)33-22-25-39-44(29-33)51-43-27-26-42-46(47(39)43)38-15-4-6-18-41(38)50-42/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 683.83 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174322209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).