N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine

C54H39NOS2 — CID 163553622

IUPACN-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine
SMILESCC1(c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c2)C=C(N(C2=CC3Sc4ccccc4C3(C)C=C2)c2ccc3c(c2)sc2ccccc23)C=CC1
InChIInChI=1S/C54H39NOS2/c1-53(37-14-7-13-35(29-37)36-22-25-46-44(30-36)43-17-8-11-34-12-9-19-47(56-46)52(34)43)27-10-15-40(33-53)55(38-23-24-42-41-16-3-5-20-48(41)57-50(42)31-38)39-26-28-54(2)45-18-4-6-21-49(45)58-51(54)32-39/h3-26,28-33,51H,27H2,1-2H3
InChIKeyFLELMNIWQHWAKU-UHFFFAOYSA-N
MW782.05 g/mol
LogP15.14
Rot. Bonds5

About N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine

N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine (PubChem CID 163553622) has the molecular formula C54H39NOS2 and a molecular weight of 782.05 g/mol. Its IUPAC name is N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine
PubChem CID163553622
Molecular FormulaC54H39NOS2
Molecular Weight782.05 g/mol
Exact Mass781.25
IUPAC NameN-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine
SMILESCC1(c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c2)C=C(N(C2=CC3Sc4ccccc4C3(C)C=C2)c2ccc3c(c2)sc2ccccc23)C=CC1
InChIInChI=1S/C54H39NOS2/c1-53(37-14-7-13-35(29-37)36-22-25-46-44(30-36)43-17-8-11-34-12-9-19-47(56-46)52(34)43)27-10-15-40(33-53)55(38-23-24-42-41-16-3-5-20-48(41)57-50(42)31-38)39-26-28-54(2)45-18-4-6-21-49(45)58-51(54)32-39/h3-26,28-33,51H,27H2,1-2H3
InChIKeyFLELMNIWQHWAKU-UHFFFAOYSA-N
XLogP15.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.05
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine?
The IUPAC name of N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine (CID 163553622) is N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine?
The canonical SMILES for N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine is CC1(c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c2)C=C(N(C2=CC3Sc4ccccc4C3(C)C=C2)c2ccc3c(c2)sc2ccccc23)C=CC1.
What is the InChIKey of N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine?
The InChIKey is FLELMNIWQHWAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NOS2/c1-53(37-14-7-13-35(29-37)36-22-25-46-44(30-36)43-17-8-11-34-12-9-19-47(56-46)52(34)43)27-10-15-40(33-53)55(38-23-24-42-41-16-3-5-20-48(41)57-50(42)31-38)39-26-28-54(2)45-18-4-6-21-49(45)58-51(54)32-39/h3-26,28-33,51H,27H2,1-2H3.
What are the key properties of N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine?
N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine has a molecular weight of 782.05 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9b-methyl-4aH-dibenzothiophen-3-yl)-N-[3-methyl-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]cyclohexa-1,5-dien-1-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 163553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).