25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

C77H70N2O2 — CID 121431347

About 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (PubChem CID 121431347) has the molecular formula C77H70N2O2 and a molecular weight of 1055.42 g/mol. Its IUPAC name is 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.

Molecular Properties

• Compound Name: 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
• PubChem CID: 121431347
• Molecular Formula: C77H70N2O2
• Molecular Weight: 1055.42 g/mol
• Exact Mass: 1054.54
• IUPAC Name: 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
• SMILES: CC(C)(C)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3c(c4ccc(N(c6ccccc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)cc4c4ccccc34)C5(C(C)(C)C)C(C)(C)C)cccc12
• InChI: InChI=1S/C77H70N2O2/c1-73(2,3)62-35-21-31-56-58-33-23-37-64(71(58)80-69(56)62)78(48-25-15-13-16-26-48)50-40-43-52-47(45-50)39-42-60-66-54-30-20-19-29-53(54)61-46-51(41-44-55(61)68(66)77(67(52)60,75(7,8)9)76(10,11)12)79(49-27-17-14-18-28-49)65-38-24-34-59-57-32-22-36-63(74(4,5)6)70(57)81-72(59)65/h13-46H,1-12H3
• InChIKey: UVBCWFWPCZSXDP-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.42
LogP ≤ 5	22.84
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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?

The IUPAC name of 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (CID 121431347) is 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.

What is the SMILES notation for 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?

The canonical SMILES for 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is CC(C)(C)c1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3c(c4ccc(N(c6ccccc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)cc4c4ccccc34)C5(C(C)(C)C)C(C)(C)C)cccc12.

What is the InChIKey of 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?

The InChIKey is UVBCWFWPCZSXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70N2O2/c1-73(2,3)62-35-21-31-56-58-33-23-37-64(71(58)80-69(56)62)78(48-25-15-13-16-26-48)50-40-43-52-47(45-50)39-42-60-66-54-30-20-19-29-53(54)61-46-51(41-44-55(61)68(66)77(67(52)60,75(7,8)9)76(10,11)12)79(49-27-17-14-18-28-49)65-38-24-34-59-57-32-22-36-63(74(4,5)6)70(57)81-72(59)65/h13-46H,1-12H3.

What are the key properties of 25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?

25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine has a molecular weight of 1055.42 g/mol, XLogP of 22.84, 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-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is sourced from PubChem (CID 121431347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).