N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C46H29NOS — CID 118532747

IUPACN-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)49-45(39)29-37)36-23-18-32(19-24-36)34-20-27-42-41(28-34)40-13-6-10-33-11-7-14-43(48-42)46(33)40/h1-29H
InChIKeyAGLKTQADPXJXIX-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.78
Rot. Bonds5

About N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 118532747) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID118532747
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)49-45(39)29-37)36-23-18-32(19-24-36)34-20-27-42-41(28-34)40-13-6-10-33-11-7-14-43(48-42)46(33)40/h1-29H
InChIKeyAGLKTQADPXJXIX-UHFFFAOYSA-N
XLogP13.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 118532747) is N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is AGLKTQADPXJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-8-30(9-3-1)31-16-21-35(22-17-31)47(37-25-26-39-38-12-4-5-15-44(38)49-45(39)29-37)36-23-18-32(19-24-36)34-20-27-42-41(28-34)40-13-6-10-33-11-7-14-43(48-42)46(33)40/h1-29H.
What are the key properties of N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 643.81 g/mol, XLogP of 13.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(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]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 118532747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).