N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

C42H23NOS3 — CID 157195028

IUPACN,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESc1ccc2c(c1)oc1c(N(c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc3c4ccccc4sc3c12
InChIInChI=1S/C42H23NOS3/c1-5-19-34-29(14-1)38-39(44-34)33(23-30-26-13-4-8-22-37(26)47-42(30)38)43(31-17-9-15-27-24-11-2-6-20-35(24)45-40(27)31)32-18-10-16-28-25-12-3-7-21-36(25)46-41(28)32/h1-23H
InChIKeyITKXYMSPKPAVMN-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.16
Rot. Bonds3

About N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (PubChem CID 157195028) has the molecular formula C42H23NOS3 and a molecular weight of 653.85 g/mol. Its IUPAC name is N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
PubChem CID157195028
Molecular FormulaC42H23NOS3
Molecular Weight653.85 g/mol
Exact Mass653.09
IUPAC NameN,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESc1ccc2c(c1)oc1c(N(c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc3c4ccccc4sc3c12
InChIInChI=1S/C42H23NOS3/c1-5-19-34-29(14-1)38-39(44-34)33(23-30-26-13-4-8-22-37(26)47-42(30)38)43(31-17-9-15-27-24-11-2-6-20-35(24)45-40(27)31)32-18-10-16-28-25-12-3-7-21-36(25)46-41(28)32/h1-23H
InChIKeyITKXYMSPKPAVMN-UHFFFAOYSA-N
XLogP14.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 159533603
N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 161198393
N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 159999879
N,N-di(dibenzothiophen-4-yl)-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 165005890
N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-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-amine
CID 165004836
N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-3-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-4-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164997940
N-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 170929891
N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine
CID 171434504
N-(2-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502800
N-[3-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084667
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176820668
7-N-dibenzofuran-4-yl-7-N,19-N,19-N-tri(dibenzothiophen-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 164799654

Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The IUPAC name of N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (CID 157195028) is N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.
What is the SMILES notation for N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The canonical SMILES for N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is c1ccc2c(c1)oc1c(N(c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc3c4ccccc4sc3c12.
What is the InChIKey of N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The InChIKey is ITKXYMSPKPAVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NOS3/c1-5-19-34-29(14-1)38-39(44-34)33(23-30-26-13-4-8-22-37(26)47-42(30)38)43(31-17-9-15-27-24-11-2-6-20-35(24)45-40(27)31)32-18-10-16-28-25-12-3-7-21-36(25)46-41(28)32/h1-23H.
What are the key properties of N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine has a molecular weight of 653.85 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is sourced from PubChem (CID 157195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).