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

C54H33NO2S — CID 177084663

IUPACN-[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
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7oc6c6c5oc5ccccc56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C54H33NO2S/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-42-17-6-9-23-50(42)58-54(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-41-16-4-7-21-48(41)56-53(46)51-44-18-5-8-22-49(44)57-52(45)51/h1-33H
InChIKeyMSWSCEHNDKJBGC-UHFFFAOYSA-N
MW759.93 g/mol
LogP16.32
Rot. Bonds6

About 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

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 (PubChem CID 177084663) has the molecular formula C54H33NO2S and a molecular weight of 759.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177084663
Molecular FormulaC54H33NO2S
Molecular Weight759.93 g/mol
Exact Mass759.22
IUPAC NameN-[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
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7oc6c6c5oc5ccccc56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C54H33NO2S/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-42-17-6-9-23-50(42)58-54(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-41-16-4-7-21-48(41)56-53(46)51-44-18-5-8-22-49(44)57-52(45)51/h1-33H
InChIKeyMSWSCEHNDKJBGC-UHFFFAOYSA-N
XLogP16.32
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[4-(2-phenyldibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919317
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-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzofuran-1-ylphenyl)dibenzothiophen-4-amine
CID 164955400
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
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
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
N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 146376548
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 159533603
N-dibenzothiophen-4-yl-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435470
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 164974665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7oc6c6c5oc5ccccc56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MSWSCEHNDKJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NO2S/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-42-17-6-9-23-50(42)58-54(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-41-16-4-7-21-48(41)56-53(46)51-44-18-5-8-22-49(44)57-52(45)51/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 759.93 g/mol, XLogP of 16.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177084663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).