25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine

C69H54N2S2 — CID 121431022

About 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine

25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine (PubChem CID 121431022) has the molecular formula C69H54N2S2 and a molecular weight of 975.34 g/mol. Its IUPAC name is 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine.

Molecular Properties

• Compound Name: 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
• PubChem CID: 121431022
• Molecular Formula: C69H54N2S2
• Molecular Weight: 975.34 g/mol
• Exact Mass: 974.37
• IUPAC Name: 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc3cc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)ccc3cc2-c2c1c1ccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc1c1ccccc21
• InChI: InChI=1S/C69H54N2S2/c1-67(2,3)69(68(4,5)6)60-39-44-37-47(70(45-19-9-7-10-20-45)49-32-35-63-57(41-49)52-24-15-17-27-61(52)72-63)30-29-43(44)38-59(60)65-54-26-14-13-23-51(54)56-40-48(31-34-55(56)66(65)69)71(46-21-11-8-12-22-46)50-33-36-64-58(42-50)53-25-16-18-28-62(53)73-64/h7-42H,1-6H3
• InChIKey: HKNXHFIGNGMPRV-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.34
LogP ≤ 5	21.18
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 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The IUPAC name of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine (CID 121431022) is 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine.

What is the SMILES notation for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The canonical SMILES for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine is CC(C)(C)C1(C(C)(C)C)c2cc3cc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)ccc3cc2-c2c1c1ccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc1c1ccccc21.

What is the InChIKey of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

The InChIKey is HKNXHFIGNGMPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N2S2/c1-67(2,3)69(68(4,5)6)60-39-44-37-47(70(45-19-9-7-10-20-45)49-32-35-63-57(41-49)52-24-15-17-27-61(52)72-63)30-29-43(44)38-59(60)65-54-26-14-13-23-51(54)56-40-48(31-34-55(56)66(65)69)71(46-21-11-8-12-22-46)50-33-36-64-58(42-50)53-25-16-18-28-62(53)73-64/h7-42H,1-6H3.

What are the key properties of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine?

25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine has a molecular weight of 975.34 g/mol, XLogP of 21.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine is sourced from PubChem (CID 121431022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).