N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine

C48H29NO2S — CID 165031929

About N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine

N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine (PubChem CID 165031929) has the molecular formula C48H29NO2S and a molecular weight of 683.83 g/mol. Its IUPAC name is N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
• PubChem CID: 165031929
• Molecular Formula: C48H29NO2S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.19
• IUPAC Name: N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)c3ccc4oc5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C48H29NO2S/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)49(35-25-27-43-40(29-35)38-12-5-6-14-41(38)50-43)34-23-19-32(20-24-34)36-13-8-16-44-46(36)47-45(52-44)28-26-39-37-11-4-7-15-42(37)51-48(39)47/h1-29H
• InChIKey: LKTMCBQVDVTVHM-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 29.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine?

The IUPAC name of N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine (CID 165031929) is N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine.

What is the SMILES notation for N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine?

The canonical SMILES for N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)c3ccc4oc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine?

The InChIKey is LKTMCBQVDVTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NO2S/c1-2-9-30(10-3-1)31-17-21-33(22-18-31)49(35-25-27-43-40(29-35)38-12-5-6-14-41(38)50-43)34-23-19-32(20-24-34)36-13-8-16-44-46(36)47-45(52-44)28-26-39-37-11-4-7-15-42(37)51-48(39)47/h1-29H.

What are the key properties of N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine?

N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine has a molecular weight of 683.83 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 165031929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).