6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine

C43H33NOS — CID 90263755

About 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine

6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine (PubChem CID 90263755) has the molecular formula C43H33NOS and a molecular weight of 611.81 g/mol. Its IUPAC name is 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
• PubChem CID: 90263755
• Molecular Formula: C43H33NOS
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.23
• IUPAC Name: 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
• SMILES: Cc1ccc(N(c2cc3sc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
• InChI: InChI=1S/C43H33NOS/c1-26-19-22-28(23-20-26)44(36-18-10-16-33-32-15-9-17-35(43(2,3)4)40(32)45-41(33)36)37-25-38-39(31-14-8-7-13-30(31)37)34-24-21-27-11-5-6-12-29(27)42(34)46-38/h5-25H,1-4H3
• InChIKey: RVBLWLDLVAYWBL-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine?

The IUPAC name of 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine (CID 90263755) is 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine.

What is the SMILES notation for 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine?

The canonical SMILES for 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine is Cc1ccc(N(c2cc3sc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1.

What is the InChIKey of 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine?

The InChIKey is RVBLWLDLVAYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NOS/c1-26-19-22-28(23-20-26)44(36-18-10-16-33-32-15-9-17-35(43(2,3)4)40(32)45-41(33)36)37-25-38-39(31-14-8-7-13-30(31)37)34-24-21-27-11-5-6-12-29(27)42(34)46-38/h5-25H,1-4H3.

What are the key properties of 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine?

6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine has a molecular weight of 611.81 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine is sourced from PubChem (CID 90263755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).