5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C84H82N6O4 — CID 102024783

About 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 102024783) has the molecular formula C84H82N6O4 and a molecular weight of 1239.62 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• PubChem CID: 102024783
• Molecular Formula: C84H82N6O4
• Molecular Weight: 1239.62 g/mol
• Exact Mass: 1238.64
• IUPAC Name: 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)C2
• InChI: InChI=1S/C84H82N6O4/c1-81(2,3)65-35-57-31-61-39-67(83(7,8)9)41-63(79(61)93-47-69-45-89(87-85-69)43-55-25-23-53-21-19-49-15-13-17-51-27-29-71(55)75(53)73(49)51)33-59-37-66(82(4,5)6)38-60(78(59)92)34-64-42-68(84(10,11)12)40-62(32-58(36-65)77(57)91)80(64)94-48-70-46-90(88-86-70)44-56-26-24-54-22-20-50-16-14-18-52-28-30-72(56)76(54)74(50)52/h13-30,35-42,45-46,91-92H,31-34,43-44,47-48H2,1-12H3
• InChIKey: KCOLNMDXIUUQJO-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.62
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 102024783) is 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn1)C2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

The InChIKey is KCOLNMDXIUUQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N6O4/c1-81(2,3)65-35-57-31-61-39-67(83(7,8)9)41-63(79(61)93-47-69-45-89(87-85-69)43-55-25-23-53-21-19-49-15-13-17-51-27-29-71(55)75(53)73(49)51)33-59-37-66(82(4,5)6)38-60(78(59)92)34-64-42-68(84(10,11)12)40-62(32-58(36-65)77(57)91)80(64)94-48-70-46-90(88-86-70)44-56-26-24-54-22-20-50-16-14-18-52-28-30-72(56)76(54)74(50)52/h13-30,35-42,45-46,91-92H,31-34,43-44,47-48H2,1-12H3.

What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?

5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 1239.62 g/mol, XLogP of 19.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-26,28-bis[[1-(pyren-1-ylmethyl)triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 102024783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).