1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene

C154H138+4 — CID 134939757

About 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene

1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene (PubChem CID 134939757) has the molecular formula C154H138+4 and a molecular weight of 1988.80 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene
• PubChem CID: 134939757
• Molecular Formula: C154H138+4
• Molecular Weight: 1988.80 g/mol
• Exact Mass: 1987.08
• IUPAC Name: 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene
• SMILES: CC(C)(C)c1cc([C+](c2ccc(C#Cc3cc(C#Cc4ccc([C+](c5cc(C(C)(C)C)c6cccccc5-6)c5cc(C(C)(C)C)c6cccccc5-6)cc4)c(C#Cc4ccc([C+](c5cc(C(C)(C)C)c6cccccc5-6)c5cc(C(C)(C)C)c6cccccc5-6)cc4)cc3C#Cc3ccc([C+](c4cc(C(C)(C)C)c5cccccc4-5)c4cc(C(C)(C)C)c5cccccc4-5)cc3)cc2)c2cc(C(C)(C)C)c3cccccc2-3)c2cccccc1-2
• InChI: InChI=1S/C154H138/c1-147(2,3)135-91-127(111-49-33-25-41-57-119(111)135)143(128-92-136(148(4,5)6)120-58-42-26-34-50-112(120)128)103-77-65-99(66-78-103)73-85-107-89-109(87-75-101-69-81-105(82-70-101)145(131-95-139(151(13,14)15)123-61-45-29-37-53-115(123)131)132-96-140(152(16,17)18)124-62-46-30-38-54-116(124)132)110(88-76-102-71-83-106(84-72-102)146(133-97-141(153(19,20)21)125-63-47-31-39-55-117(125)133)134-98-142(154(22,23)24)126-64-48-32-40-56-118(126)134)90-108(107)86-74-100-67-79-104(80-68-100)144(129-93-137(149(7,8)9)121-59-43-27-35-51-113(121)129)130-94-138(150(10,11)12)122-60-44-28-36-52-114(122)130/h25-72,77-84,89-98H,1-24H3/q+4
• InChIKey: FBNINSPAJNGCCB-UHFFFAOYSA-N
• XLogP: 38.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1988.80
LogP ≤ 5	38.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene?

The IUPAC name of 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene (CID 134939757) is 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene.

What is the SMILES notation for 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene?

The canonical SMILES for 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene is CC(C)(C)c1cc([C+](c2ccc(C#Cc3cc(C#Cc4ccc([C+](c5cc(C(C)(C)C)c6cccccc5-6)c5cc(C(C)(C)C)c6cccccc5-6)cc4)c(C#Cc4ccc([C+](c5cc(C(C)(C)C)c6cccccc5-6)c5cc(C(C)(C)C)c6cccccc5-6)cc4)cc3C#Cc3ccc([C+](c4cc(C(C)(C)C)c5cccccc4-5)c4cc(C(C)(C)C)c5cccccc4-5)cc3)cc2)c2cc(C(C)(C)C)c3cccccc2-3)c2cccccc1-2.

What is the InChIKey of 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene?

The InChIKey is FBNINSPAJNGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H138/c1-147(2,3)135-91-127(111-49-33-25-41-57-119(111)135)143(128-92-136(148(4,5)6)120-58-42-26-34-50-112(120)128)103-77-65-99(66-78-103)73-85-107-89-109(87-75-101-69-81-105(82-70-101)145(131-95-139(151(13,14)15)123-61-45-29-37-53-115(123)131)132-96-140(152(16,17)18)124-62-46-30-38-54-116(124)132)110(88-76-102-71-83-106(84-72-102)146(133-97-141(153(19,20)21)125-63-47-31-39-55-117(125)133)134-98-142(154(22,23)24)126-64-48-32-40-56-118(126)134)90-108(107)86-74-100-67-79-104(80-68-100)144(129-93-137(149(7,8)9)121-59-43-27-35-51-113(121)129)130-94-138(150(10,11)12)122-60-44-28-36-52-114(122)130/h25-72,77-84,89-98H,1-24H3/q+4.

What are the key properties of 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene?

1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene has a molecular weight of 1988.80 g/mol, XLogP of 38.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[(3-tert-butylazulen-1-yl)-[4-[2-[2,4,5-tris[2-[4-[bis(3-tert-butylazulen-1-yl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl]azulene is sourced from PubChem (CID 134939757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).