5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C71H48N2S2 — CID 118633744

About 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633744) has the molecular formula C71H48N2S2 and a molecular weight of 993.31 g/mol. Its IUPAC name is 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 118633744
• Molecular Formula: C71H48N2S2
• Molecular Weight: 993.31 g/mol
• Exact Mass: 992.33
• IUPAC Name: 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cccc5c4sc4c(-c6ccccc6)cccc45)cc3c3cccc1c23
• InChI: InChI=1S/C71H48N2S2/c1-71(2)60-35-18-31-53-59-43-49(72(47-25-11-5-12-26-47)63-37-20-34-57-56-32-17-30-51(68(56)75-70(57)63)45-21-7-3-8-22-45)39-41-54(59)65(46-23-9-4-10-24-46)67(66(53)60)58-42-40-50(44-61(58)71)73(48-27-13-6-14-28-48)62-36-19-33-55-52-29-15-16-38-64(52)74-69(55)62/h3-44H,1-2H3
• InChIKey: DZUPMWJCGFGMMX-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.31
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633744) is 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cccc5c4sc4c(-c6ccccc6)cccc45)cc3c3cccc1c23.

What is the InChIKey of 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is DZUPMWJCGFGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N2S2/c1-71(2)60-35-18-31-53-59-43-49(72(47-25-11-5-12-26-47)63-37-20-34-57-56-32-17-30-51(68(56)75-70(57)63)45-21-7-3-8-22-45)39-41-54(59)65(46-23-9-4-10-24-46)67(66(53)60)58-42-40-50(44-61(58)71)73(48-27-13-6-14-28-48)62-36-19-33-55-52-29-15-16-38-64(52)74-69(55)62/h3-44H,1-2H3.

What are the key properties of 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 993.31 g/mol, XLogP of 21.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).