4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C172H173B3N6 — CID 174027180

About 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174027180) has the molecular formula C172H173B3N6 and a molecular weight of 2356.75 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174027180
• Molecular Formula: C172H173B3N6
• Molecular Weight: 2356.75 g/mol
• Exact Mass: 2355.40
• IUPAC Name: 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C56CC7CC(C5)C(C5C8CC9CC5CC(c5cc%10c%11c(c5)N(c5ccc(-c%12ccccc%12)cc5)c5ccc(-c%12ccc(C%13C%14CC%15CC%13CC(c%13cc%16c%17c(c%13)N(c%13ccc(C(C)(C)C)cc%13)c%13ccc(C(C)(C)C)cc%13B%17c%13cc(C(C)(C)C)ccc%13N%16c%13ccc(C(C)(C)C)cc%13)(C%15)C%14)cc%12)cc5B%11c5cc(-c%11ccccc%11)ccc5N%10c5ccc(-c%10ccccc%10)cc5)(C9)C8)C(C7)C6)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C172H173B3N6/c1-163(2,3)123-50-66-135(67-51-123)176-147-76-58-127(167(13,14)15)88-141(147)174-144-91-130(61-79-148(144)177(152-39-31-38-151(176)160(152)174)136-68-52-124(53-69-136)164(4,5)6)170-96-106-82-119(101-170)158(120(83-106)102-170)159-121-84-107-85-122(159)104-172(98-107,103-121)132-94-153-161-154(95-132)179(134-64-46-112(47-65-134)109-34-27-23-28-35-109)146-75-49-116(87-140(146)173(161)139-86-115(110-36-29-24-30-37-110)48-74-145(139)178(153)133-62-44-111(45-63-133)108-32-25-22-26-33-108)113-40-42-114(43-41-113)157-117-80-105-81-118(157)100-171(97-105,99-117)131-92-155-162-156(93-131)181(138-72-56-126(57-73-138)166(10,11)12)150-78-60-129(169(19,20)21)90-143(150)175(162)142-89-128(168(16,17)18)59-77-149(142)180(155)137-70-54-125(55-71-137)165(7,8)9/h22-79,86-95,105-107,117-122,157-159H,80-85,96-104H2,1-21H3
• InChIKey: YMNGKENMXKEBKA-UHFFFAOYSA-N
• XLogP: 39.63
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2356.75
LogP ≤ 5	39.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174027180) is 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C56CC7CC(C5)C(C5C8CC9CC5CC(c5cc%10c%11c(c5)N(c5ccc(-c%12ccccc%12)cc5)c5ccc(-c%12ccc(C%13C%14CC%15CC%13CC(c%13cc%16c%17c(c%13)N(c%13ccc(C(C)(C)C)cc%13)c%13ccc(C(C)(C)C)cc%13B%17c%13cc(C(C)(C)C)ccc%13N%16c%13ccc(C(C)(C)C)cc%13)(C%15)C%14)cc%12)cc5B%11c5cc(-c%11ccccc%11)ccc5N%10c5ccc(-c%10ccccc%10)cc5)(C9)C8)C(C7)C6)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is YMNGKENMXKEBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H173B3N6/c1-163(2,3)123-50-66-135(67-51-123)176-147-76-58-127(167(13,14)15)88-141(147)174-144-91-130(61-79-148(144)177(152-39-31-38-151(176)160(152)174)136-68-52-124(53-69-136)164(4,5)6)170-96-106-82-119(101-170)158(120(83-106)102-170)159-121-84-107-85-122(159)104-172(98-107,103-121)132-94-153-161-154(95-132)179(134-64-46-112(47-65-134)109-34-27-23-28-35-109)146-75-49-116(87-140(146)173(161)139-86-115(110-36-29-24-30-37-110)48-74-145(139)178(153)133-62-44-111(45-63-133)108-32-25-22-26-33-108)113-40-42-114(43-41-113)157-117-80-105-81-118(157)100-171(97-105,99-117)131-92-155-162-156(93-131)181(138-72-56-126(57-73-138)166(10,11)12)150-78-60-129(169(19,20)21)90-143(150)175(162)142-89-128(168(16,17)18)59-77-149(142)180(155)137-70-54-125(55-71-137)165(7,8)9/h22-79,86-95,105-107,117-122,157-159H,80-85,96-104H2,1-21H3.

What are the key properties of 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 2356.75 g/mol, XLogP of 39.63, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-[4-[4-[11-[4-[5-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2-adamantyl]-1-adamantyl]-18-phenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]phenyl]-1-adamantyl]-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174027180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).