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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine

C56H33NO2S — CID 164974664

IUPACN-[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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc1)c1ccccc12
InChIInChI=1S/C56H33NO2S/c1-2-11-40-36(10-1)32-48(43-13-4-3-12-42(40)43)35-22-26-38(27-23-35)57(39-28-29-46-45-15-6-8-19-52(45)60-53(46)33-39)37-24-20-34(21-25-37)41-16-9-18-50-54(41)55-51(58-50)31-30-47-44-14-5-7-17-49(44)59-56(47)55/h1-33H
InChIKeyBQDMBEKCVJAFJJ-UHFFFAOYSA-N
MW783.95 g/mol
LogP16.96
Rot. Bonds5

About 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine

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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine (PubChem CID 164974664) has the molecular formula C56H33NO2S and a molecular weight of 783.95 g/mol. Its IUPAC name is 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
PubChem CID164974664
Molecular FormulaC56H33NO2S
Molecular Weight783.95 g/mol
Exact Mass783.22
IUPAC NameN-[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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc1)c1ccccc12
InChIInChI=1S/C56H33NO2S/c1-2-11-40-36(10-1)32-48(43-13-4-3-12-42(40)43)35-22-26-38(27-23-35)57(39-28-29-46-45-15-6-8-19-52(45)60-53(46)33-39)37-24-20-34(21-25-37)41-16-9-18-50-54(41)55-51(58-50)31-30-47-44-14-5-7-17-49(44)59-56(47)55/h1-33H
InChIKeyBQDMBEKCVJAFJJ-UHFFFAOYSA-N
XLogP16.96
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine with MolForge

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Related Compounds

N-dibenzothiophen-3-yl-N-(4-phenanthren-9-ylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164959209
N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 164966685
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
4-dibenzofuran-1-yl-N,N-bis(4-phenanthren-9-ylphenyl)aniline;4-dibenzofuran-4-yl-N,N-bis(4-phenanthren-9-ylphenyl)aniline;4-dibenzothiophen-4-yl-N,N-bis(4-phenanthren-9-ylphenyl)aniline
CID 163459779
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;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;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-phenylphenyl)dibenzofuran-2-amine;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-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 165083837
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-6-ylphenyl)dibenzothiophen-3-amine
CID 170032626
N-dibenzofuran-3-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)phenyl]dibenzofuran-3-amine
CID 153300564
N-[4-(20-oxa-9-thiapentacyclo[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-phenylphenanthren-3-amine
CID 164992674
N-[4-(20-oxa-9-thiapentacyclo[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-phenylphenyl)dibenzofuran-2-amine
CID 165031929
N-(4-chrysen-2-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 170137660

Frequently Asked Questions

What is the IUPAC name of 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine (CID 164974664) is 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine is c1ccc2c(c1)cc(-c1ccc(N(c3ccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc1)c1ccccc12.
What is the InChIKey of 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is BQDMBEKCVJAFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33NO2S/c1-2-11-40-36(10-1)32-48(43-13-4-3-12-42(40)43)35-22-26-38(27-23-35)57(39-28-29-46-45-15-6-8-19-52(45)60-53(46)33-39)37-24-20-34(21-25-37)41-16-9-18-50-54(41)55-51(58-50)31-30-47-44-14-5-7-17-49(44)59-56(47)55/h1-33H.
What are the key properties of 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 783.95 g/mol, XLogP of 16.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenanthren-9-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 164974664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).