N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine

C52H37NOS — CID 156573793

IUPACN-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine
SMILESc1cc2c3c(c1)C1C4CC5CC(C4)C3(c3ccc(-c4ccc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)sc6ccccc67)cc4)cc3-2)C1C5
InChIInChI=1S/C52H37NOS/c1-3-10-46-37(6-1)38-19-17-35(27-47(38)54-46)53(36-18-20-40-39-7-2-4-11-48(39)55-49(40)28-36)34-15-12-30(13-16-34)31-14-21-44-43(26-31)41-8-5-9-42-50-32-22-29-23-33(25-32)52(44,51(41)42)45(50)24-29/h1-21,26-29,32-33,45,50H,22-25H2
InChIKeyYGJSIRPTBYGAOH-UHFFFAOYSA-N
MW723.94 g/mol
LogP14.52
Rot. Bonds4

About N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine

N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine (PubChem CID 156573793) has the molecular formula C52H37NOS and a molecular weight of 723.94 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine
PubChem CID156573793
Molecular FormulaC52H37NOS
Molecular Weight723.94 g/mol
Exact Mass723.26
IUPAC NameN-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine
SMILESc1cc2c3c(c1)C1C4CC5CC(C4)C3(c3ccc(-c4ccc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)sc6ccccc67)cc4)cc3-2)C1C5
InChIInChI=1S/C52H37NOS/c1-3-10-46-37(6-1)38-19-17-35(27-47(38)54-46)53(36-18-20-40-39-7-2-4-11-48(39)55-49(40)28-36)34-15-12-30(13-16-34)31-14-21-44-43(26-31)41-8-5-9-42-50-32-22-29-23-33(25-32)52(44,51(41)42)45(50)24-29/h1-21,26-29,32-33,45,50H,22-25H2
InChIKeyYGJSIRPTBYGAOH-UHFFFAOYSA-N
XLogP14.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.94
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine with MolForge

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Related Compounds

N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
N-(3-phenylphenyl)-N-(6-phenylspiro[fluorene-9,2'-tricyclo[3.3.1.03,7]nonane]-3-yl)dibenzofuran-3-amine
CID 170085152
N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,2'-tricyclo[3.3.1.03,7]nonane]-2-ylphenyl)dibenzofuran-3-amine
CID 155402354
N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 156573739
N,N-bis(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-dibenzofuran-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine;N-dibenzothiophen-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine;methane
CID 163636207
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-1'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 163954974
N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-3-amine
CID 163870746
N,N-diphenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163764873
N-dibenzofuran-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 159274330
N,N-bis(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-4'-amine;N-(2-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-4'-yldibenzofuran-3-amine;N-(2-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-4'-yldibenzothiophen-3-amine
CID 159080840
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158696745

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine (CID 156573793) is N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine is c1cc2c3c(c1)C1C4CC5CC(C4)C3(c3ccc(-c4ccc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)sc6ccccc67)cc4)cc3-2)C1C5.
What is the InChIKey of N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is YGJSIRPTBYGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NOS/c1-3-10-46-37(6-1)38-19-17-35(27-47(38)54-46)53(36-18-20-40-39-7-2-4-11-48(39)55-49(40)28-36)34-15-12-30(13-16-34)31-14-21-44-43(26-31)41-8-5-9-42-50-32-22-29-23-33(25-32)52(44,51(41)42)45(50)24-29/h1-21,26-29,32-33,45,50H,22-25H2.
What are the key properties of N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine?
N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 723.94 g/mol, XLogP of 14.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-[4-(5-heptacyclo[10.8.1.114,18.01,16.02,7.08,21.013,20]docosa-2(7),3,5,8(21),9,11-hexaenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 156573793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).