N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine

C50H33N3O2S — CID 155428355

IUPACN-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine
SMILESCCn1c2ccccc2c2cc(N(c3cccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)c3)c3cccc4sc5ccccc5c34)ccc21
InChIInChI=1S/C50H33N3O2S/c1-2-51-38-16-5-3-14-35(38)37-30-34(25-27-39(37)51)52(42-18-10-23-48-49(42)36-15-4-8-22-47(36)56-48)33-13-9-12-31(28-33)32-24-26-41-46(29-32)55-45-21-11-20-44-50(45)53(41)40-17-6-7-19-43(40)54-44/h3-30H,2H2,1H3
InChIKeyITWFXCFHMGZNTK-UHFFFAOYSA-N
MW739.90 g/mol
LogP15.00
Rot. Bonds5

About N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine

N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine (PubChem CID 155428355) has the molecular formula C50H33N3O2S and a molecular weight of 739.90 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine
PubChem CID155428355
Molecular FormulaC50H33N3O2S
Molecular Weight739.90 g/mol
Exact Mass739.23
IUPAC NameN-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine
SMILESCCn1c2ccccc2c2cc(N(c3cccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)c3)c3cccc4sc5ccccc5c34)ccc21
InChIInChI=1S/C50H33N3O2S/c1-2-51-38-16-5-3-14-35(38)37-30-34(25-27-39(37)51)52(42-18-10-23-48-49(42)36-15-4-8-22-47(36)56-48)33-13-9-12-31(28-33)32-24-26-41-46(29-32)55-45-21-11-20-44-50(45)53(41)40-17-6-7-19-43(40)54-44/h3-30H,2H2,1H3
InChIKeyITWFXCFHMGZNTK-UHFFFAOYSA-N
XLogP15.00
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine with MolForge

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Related Compounds

N-dibenzothiophen-1-yl-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 155428428
N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 155428463
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 163752073
N-(3-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 167177336
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167322840
3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157154846
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 118086520
N-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164822826
N-phenyl-N-[3-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)phenyl]dibenzothiophen-1-amine
CID 163699330
10-dibenzothiophen-3-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)phenoxazin-3-amine
CID 164811783
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-1-amine
CID 164955040
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine (CID 155428355) is N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine is CCn1c2ccccc2c2cc(N(c3cccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)c3)c3cccc4sc5ccccc5c34)ccc21.
What is the InChIKey of N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine?
The InChIKey is ITWFXCFHMGZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2S/c1-2-51-38-16-5-3-14-35(38)37-30-34(25-27-39(37)51)52(42-18-10-23-48-49(42)36-15-4-8-22-47(36)56-48)33-13-9-12-31(28-33)32-24-26-41-46(29-32)55-45-21-11-20-44-50(45)53(41)40-17-6-7-19-43(40)54-44/h3-30H,2H2,1H3.
What are the key properties of N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine?
N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine has a molecular weight of 739.90 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9-ethylcarbazol-3-amine is sourced from PubChem (CID 155428355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).