7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine

C42H25NO2S — CID 170536038

IUPAC7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3cccc4c3sc3ccccc34)c3oc4ccc5oc6ccccc6c5c4c3c2)cc1
InChIInChI=1S/C42H25NO2S/c1-3-12-26(13-4-1)43(27-14-5-2-6-15-27)28-24-33(31-19-11-18-30-29-16-8-10-21-38(29)46-42(30)31)41-34(25-28)40-37(45-41)23-22-36-39(40)32-17-7-9-20-35(32)44-36/h1-25H
InChIKeyMFQXMCDVTMKCSS-UHFFFAOYSA-N
MW607.73 g/mol
LogP12.99
Rot. Bonds4

About 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine

7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine (PubChem CID 170536038) has the molecular formula C42H25NO2S and a molecular weight of 607.73 g/mol. Its IUPAC name is 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine.

Molecular Properties

Compound Name7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
PubChem CID170536038
Molecular FormulaC42H25NO2S
Molecular Weight607.73 g/mol
Exact Mass607.16
IUPAC Name7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3cccc4c3sc3ccccc34)c3oc4ccc5oc6ccccc6c5c4c3c2)cc1
InChIInChI=1S/C42H25NO2S/c1-3-12-26(13-4-1)43(27-14-5-2-6-15-27)28-24-33(31-19-11-18-30-29-16-8-10-21-38(29)46-42(30)31)41-34(25-28)40-37(45-41)23-22-36-39(40)32-17-7-9-20-35(32)44-36/h1-25H
InChIKeyMFQXMCDVTMKCSS-UHFFFAOYSA-N
XLogP12.99
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine with MolForge

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Related Compounds

4-(7-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
CID 170535734
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N-[4-[4-[9-[4-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-1-ylphenyl)anilino)phenyl]dibenzofuran-4-yl]dibenzofuran-1-yl]phenyl]-N-(4-dibenzofuran-1-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)aniline
CID 167213699
7-naphthalen-1-yl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
CID 170536255
2-N-dibenzofuran-3-yl-7-N-dibenzothiophen-2-yl-4-naphthalen-1-yl-2-N,7-N-diphenyldibenzofuran-2,7-diamine
CID 155172858
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
7-phenyl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine
CID 170536147
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 170536229
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
N-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
CID 154961714

Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine?
The IUPAC name of 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine (CID 170536038) is 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine.
What is the SMILES notation for 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine?
The canonical SMILES for 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine is c1ccc(N(c2ccccc2)c2cc(-c3cccc4c3sc3ccccc34)c3oc4ccc5oc6ccccc6c5c4c3c2)cc1.
What is the InChIKey of 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine?
The InChIKey is MFQXMCDVTMKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO2S/c1-3-12-26(13-4-1)43(27-14-5-2-6-15-27)28-24-33(31-19-11-18-30-29-16-8-10-21-38(29)46-42(30)31)41-34(25-28)40-37(45-41)23-22-36-39(40)32-17-7-9-20-35(32)44-36/h1-25H.
What are the key properties of 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine?
7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine has a molecular weight of 607.73 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dibenzothiophen-4-yl-N,N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-amine is sourced from PubChem (CID 170536038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).