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

C50H29NOS2 — CID 164959209

IUPACN-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
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc1)c1ccccc12
InChIInChI=1S/C50H29NOS2/c1-2-11-34-31(10-1)28-41(36-13-4-3-12-35(34)36)30-20-22-32(23-21-30)51(33-24-25-39-38-15-6-8-18-44(38)53-47(39)29-33)42-16-9-19-45-48(42)49-46(54-45)27-26-40-37-14-5-7-17-43(37)52-50(40)49/h1-29H
InChIKeyAMYVKSFAGCOBHB-UHFFFAOYSA-N
MW723.92 g/mol
LogP15.77
Rot. Bonds4

About 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

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 (PubChem CID 164959209) has the molecular formula C50H29NOS2 and a molecular weight of 723.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID164959209
Molecular FormulaC50H29NOS2
Molecular Weight723.92 g/mol
Exact Mass723.17
IUPAC NameN-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
SMILESc1ccc2c(c1)cc(-c1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc1)c1ccccc12
InChIInChI=1S/C50H29NOS2/c1-2-11-34-31(10-1)28-41(36-13-4-3-12-35(34)36)30-20-22-32(23-21-30)51(33-24-25-39-38-15-6-8-18-44(38)53-47(39)29-33)42-16-9-19-45-48(42)49-46(54-45)27-26-40-37-14-5-7-17-43(37)52-50(40)49/h1-29H
InChIKeyAMYVKSFAGCOBHB-UHFFFAOYSA-N
XLogP15.77
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N,N-bis(4-naphthalen-1-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;N,N-bis(4-naphthalen-2-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;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-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;N-(2-phenylphenyl)-N-(4-phenylphenyl)-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 164972335
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-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 164973478
N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
CID 167277912
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069315
N,N-diphenyl-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 164993242
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 164966685
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-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
CID 177294765
N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737995
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)cc(-c1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc1)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is AMYVKSFAGCOBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NOS2/c1-2-11-34-31(10-1)28-41(36-13-4-3-12-35(34)36)30-20-22-32(23-21-30)51(33-24-25-39-38-15-6-8-18-44(38)53-47(39)29-33)42-16-9-19-45-48(42)49-46(54-45)27-26-40-37-14-5-7-17-43(37)52-50(40)49/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 723.92 g/mol, XLogP of 15.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).