(Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one

C84H72N8O6 — CID 139251402

About (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one

(Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one (PubChem CID 139251402) has the molecular formula C84H72N8O6 and a molecular weight of 1289.55 g/mol. Its IUPAC name is (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one
• PubChem CID: 139251402
• Molecular Formula: C84H72N8O6
• Molecular Weight: 1289.55 g/mol
• Exact Mass: 1288.56
• IUPAC Name: (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one
• SMILES: N/C(=C\C(=O)COc1c2cccc1Cc1cccc(c1OCc1cn(Cc3c4ccccc4cc4ccccc34)nn1)Cc1cccc(c1OCC(=O)/C=C(\N)c1ccccc1)Cc1cccc(c1OCc1cn(Cc3c4c(cc5ccccc35)CCCC4)nn1)C2)c1ccccc1
• InChI: InChI=1S/C84H72N8O6/c85-79(55-19-3-1-4-20-55)45-71(93)53-97-83-65-31-17-32-66(83)42-62-28-16-30-64(82(62)96-52-70-48-92(90-88-70)50-78-75-37-13-9-25-59(75)40-60-26-10-14-38-76(60)78)44-68-34-18-33-67(84(68)98-54-72(94)46-80(86)56-21-5-2-6-22-56)43-63-29-15-27-61(41-65)81(63)95-51-69-47-91(89-87-69)49-77-73-35-11-7-23-57(73)39-58-24-8-12-36-74(58)77/h1-9,11-13,15-25,27-37,39-40,45-48H,10,14,26,38,41-44,49-54,85-86H2/b79-45-,80-46-
• InChIKey: KUMQWCXOLKYYQA-KWTAEWDASA-N
• XLogP: 15.03
• TPSA: 184.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.55
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one?

The IUPAC name of (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one (CID 139251402) is (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one.

What is the SMILES notation for (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one?

The canonical SMILES for (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one is N/C(=C\C(=O)COc1c2cccc1Cc1cccc(c1OCc1cn(Cc3c4ccccc4cc4ccccc34)nn1)Cc1cccc(c1OCC(=O)/C=C(\N)c1ccccc1)Cc1cccc(c1OCc1cn(Cc3c4c(cc5ccccc35)CCCC4)nn1)C2)c1ccccc1.

What is the InChIKey of (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one?

The InChIKey is KUMQWCXOLKYYQA-KWTAEWDASA-N. The full InChI is InChI=1S/C84H72N8O6/c85-79(55-19-3-1-4-20-55)45-71(93)53-97-83-65-31-17-32-66(83)42-62-28-16-30-64(82(62)96-52-70-48-92(90-88-70)50-78-75-37-13-9-25-59(75)40-60-26-10-14-38-76(60)78)44-68-34-18-33-67(84(68)98-54-72(94)46-80(86)56-21-5-2-6-22-56)43-63-29-15-27-61(41-65)81(63)95-51-69-47-91(89-87-69)49-77-73-35-11-7-23-57(73)39-58-24-8-12-36-74(58)77/h1-9,11-13,15-25,27-37,39-40,45-48H,10,14,26,38,41-44,49-54,85-86H2/b79-45-,80-46-.

What are the key properties of (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one?

(Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one has a molecular weight of 1289.55 g/mol, XLogP of 15.03, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 139251402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).