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

C54H33NOS2 — CID 177084667

IUPACN-[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
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7sc6c6oc7ccccc7c56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C54H33NOS2/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-41-16-5-8-22-49(41)57-53(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-42-17-6-9-23-50(42)58-54(46)52-51(45)44-18-4-7-21-48(44)56-52/h1-33H
InChIKeyHZJPSSBVJDWWPR-UHFFFAOYSA-N
MW776.00 g/mol
LogP16.79
Rot. Bonds6

About 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

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 (PubChem CID 177084667) has the molecular formula C54H33NOS2 and a molecular weight of 776.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177084667
Molecular FormulaC54H33NOS2
Molecular Weight776.00 g/mol
Exact Mass775.20
IUPAC NameN-[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
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7sc6c6oc7ccccc7c56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C54H33NOS2/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-41-16-5-8-22-49(41)57-53(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-42-17-6-9-23-50(42)58-54(46)52-51(45)44-18-4-7-21-48(44)56-52/h1-33H
InChIKeyHZJPSSBVJDWWPR-UHFFFAOYSA-N
XLogP16.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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-(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-(2,4-diphenylphenyl)-N-phenyl-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-amine
CID 160840635
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-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-(2-phenyldibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919317
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 168804932
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3cccc(-c4ccc(-c5cc6c7ccccc7sc6c6oc7ccccc7c56)cc4)c3)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HZJPSSBVJDWWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS2/c1-2-12-34(13-3-1)35-28-30-39(31-29-35)55(47-20-11-19-43-41-16-5-8-22-49(41)57-53(43)47)40-15-10-14-38(32-40)36-24-26-37(27-25-36)45-33-46-42-17-6-9-23-50(42)58-54(46)52-51(45)44-18-4-7-21-48(44)56-52/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 776.00 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177084667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).