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

C42H23NOS3 — CID 165005890

About 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

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 (PubChem CID 165005890) has the molecular formula C42H23NOS3 and a molecular weight of 653.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165005890
• Molecular Formula: C42H23NOS3
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.09
• IUPAC Name: 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
• SMILES: c1ccc2c(c1)oc1c2ccc2sc3cccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)c3c21
• InChI: InChI=1S/C42H23NOS3/c1-4-18-33-24(10-1)27-22-23-37-39(40(27)44-33)38-30(15-9-21-36(38)45-37)43(31-16-7-13-28-25-11-2-5-19-34(25)46-41(28)31)32-17-8-14-29-26-12-3-6-20-35(26)47-42(29)32/h1-23H
• InChIKey: ODSXDMNDMOWINA-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 16.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc2c(c1)oc1c2ccc2sc3cccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)c3c21.

What is the InChIKey of 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?

The InChIKey is ODSXDMNDMOWINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NOS3/c1-4-18-33-24(10-1)27-22-23-37-39(40(27)44-33)38-30(15-9-21-36(38)45-37)43(31-16-7-13-28-25-11-2-5-19-34(25)46-41(28)31)32-17-8-14-29-26-12-3-6-20-35(26)47-42(29)32/h1-23H.

What are the key properties of 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?

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 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)-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 is sourced from PubChem (CID 165005890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).