N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine

C52H31NOS2 — CID 126731048

IUPACN-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine
SMILESc1cc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)c1
InChIInChI=1S/C52H31NOS2/c1-3-19-48-40(15-1)42-24-22-38(30-50(42)55-48)53(39-23-25-43-41-16-2-4-20-49(41)56-51(43)31-39)37-14-6-13-35(28-37)33-11-5-12-34(27-33)36-21-26-46-45(29-36)44-17-7-9-32-10-8-18-47(54-46)52(32)44/h1-31H
InChIKeyRJKVVKKLPAQKCE-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.15
Rot. Bonds5

About N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine

N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine (PubChem CID 126731048) has the molecular formula C52H31NOS2 and a molecular weight of 749.96 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine
PubChem CID126731048
Molecular FormulaC52H31NOS2
Molecular Weight749.96 g/mol
Exact Mass749.18
IUPAC NameN-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine
SMILESc1cc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)c1
InChIInChI=1S/C52H31NOS2/c1-3-19-48-40(15-1)42-24-22-38(30-50(42)55-48)53(39-23-25-43-41-16-2-4-20-49(41)56-51(43)31-39)37-14-6-13-35(28-37)33-11-5-12-34(27-33)36-21-26-46-45(29-36)44-17-7-9-32-10-8-18-47(54-46)52(32)44/h1-31H
InChIKeyRJKVVKKLPAQKCE-UHFFFAOYSA-N
XLogP16.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine (CID 126731048) is N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine is c1cc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)c1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The InChIKey is RJKVVKKLPAQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NOS2/c1-3-19-48-40(15-1)42-24-22-38(30-50(42)55-48)53(39-23-25-43-41-16-2-4-20-49(41)56-51(43)31-39)37-14-6-13-35(28-37)33-11-5-12-34(27-33)36-21-26-46-45(29-36)44-17-7-9-32-10-8-18-47(54-46)52(32)44/h1-31H.
What are the key properties of N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine?
N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine has a molecular weight of 749.96 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 126731048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).