N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine

C52H38N2OS — CID 170656180

IUPACN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3C(C)(C)c3cccc5c3N4c3c(ccc4ccccc34)O5)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C52H38N2OS/c1-51(2)38-19-9-7-16-34(38)35-28-27-32(30-40(35)51)53(43-23-11-18-37-36-17-8-10-25-46(36)56-50(37)43)41-21-13-22-42-47(41)52(3,4)39-20-12-24-44-49(39)54(42)48-33-15-6-5-14-31(33)26-29-45(48)55-44/h5-30H,1-4H3
InChIKeyBDPOCEZGDAUQAY-UHFFFAOYSA-N
MW738.96 g/mol
LogP15.20
Rot. Bonds3

About N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine

N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine (PubChem CID 170656180) has the molecular formula C52H38N2OS and a molecular weight of 738.96 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
PubChem CID170656180
Molecular FormulaC52H38N2OS
Molecular Weight738.96 g/mol
Exact Mass738.27
IUPAC NameN-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3C(C)(C)c3cccc5c3N4c3c(ccc4ccccc34)O5)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C52H38N2OS/c1-51(2)38-19-9-7-16-34(38)35-28-27-32(30-40(35)51)53(43-23-11-18-37-36-17-8-10-25-46(36)56-50(37)43)41-21-13-22-42-47(41)52(3,4)39-20-12-24-44-49(39)54(42)48-33-15-6-5-14-31(33)26-29-45(48)55-44/h5-30H,1-4H3
InChIKeyBDPOCEZGDAUQAY-UHFFFAOYSA-N
XLogP15.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine with MolForge

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Related Compounds

N,N-bis(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
CID 170656639
N,N-bis(9,9-dimethylfluoren-2-yl)-3,14,14-trimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-16-amine
CID 170656424
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-21-amine
CID 170656371
N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-N-naphthalen-1-yl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-14-amine
CID 170656468
N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-N-naphthalen-1-yl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656649
N-[4-(18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-21-yl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 170656276
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-16-amine
CID 138581679
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
CID 167232236
N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
CID 177294684
N-(9,9-dimethylfluoren-2-yl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine
CID 138568677
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine (CID 170656180) is N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc4c3C(C)(C)c3cccc5c3N4c3c(ccc4ccccc34)O5)c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine?
The InChIKey is BDPOCEZGDAUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2OS/c1-51(2)38-19-9-7-16-34(38)35-28-27-32(30-40(35)51)53(43-23-11-18-37-36-17-8-10-25-46(36)56-50(37)43)41-21-13-22-42-47(41)52(3,4)39-20-12-24-44-49(39)54(42)48-33-15-6-5-14-31(33)26-29-45(48)55-44/h5-30H,1-4H3.
What are the key properties of N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine?
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine has a molecular weight of 738.96 g/mol, XLogP of 15.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine is sourced from PubChem (CID 170656180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).