4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

C174H156Br4N6 — CID 171757263

About 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (PubChem CID 171757263) has the molecular formula C174H156Br4N6 and a molecular weight of 2650.82 g/mol. Its IUPAC name is 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
• PubChem CID: 171757263
• Molecular Formula: C174H156Br4N6
• Molecular Weight: 2650.82 g/mol
• Exact Mass: 2644.91
• IUPAC Name: 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
• SMILES: Cc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc5c(c4)c4cccc6c7cc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cn%10)cc9Br)cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cn%10)cc9Br)c8)ccc7c7ncnc5c7c46)cc(-c4ccccc4-c4ccc(-c5cc(C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)cc4Br)c3)c(Br)c2)ncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C174H156Br4N6/c1-101-68-159(179-96-151(101)117-78-121(167(5,6)7)92-122(79-117)168(8,9)10)107-58-62-141(155(175)88-107)137-50-37-33-46-133(137)113-72-111(73-114(76-113)134-47-34-38-51-138(134)142-63-59-108(89-156(142)176)160-69-102(2)152(97-180-160)118-80-123(169(11,12)13)93-124(81-118)170(14,15)16)131-44-31-29-42-129(131)105-56-66-147-149(86-105)145-54-41-55-146-150-87-106(57-67-148(150)166-164(163(145)146)165(147)183-100-184-166)130-43-30-32-45-132(130)112-74-115(135-48-35-39-52-139(135)143-64-60-109(90-157(143)177)161-70-103(3)153(98-181-161)119-82-125(171(17,18)19)94-126(83-119)172(20,21)22)77-116(75-112)136-49-36-40-53-140(136)144-65-61-110(91-158(144)178)162-71-104(4)154(99-182-162)120-84-127(173(23,24)25)95-128(85-120)174(26,27)28/h29-100H,1-28H3
• InChIKey: XNKWRUXDHVGUPC-UHFFFAOYSA-N
• XLogP: 51.26
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2650.82
LogP ≤ 5	51.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The IUPAC name of 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (CID 171757263) is 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.

What is the SMILES notation for 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The canonical SMILES for 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is Cc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc5c(c4)c4cccc6c7cc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cn%10)cc9Br)cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11cc(C(C)(C)C)cc(C(C)(C)C)c%11)cn%10)cc9Br)c8)ccc7c7ncnc5c7c46)cc(-c4ccccc4-c4ccc(-c5cc(C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)cc4Br)c3)c(Br)c2)ncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The InChIKey is XNKWRUXDHVGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H156Br4N6/c1-101-68-159(179-96-151(101)117-78-121(167(5,6)7)92-122(79-117)168(8,9)10)107-58-62-141(155(175)88-107)137-50-37-33-46-133(137)113-72-111(73-114(76-113)134-47-34-38-51-138(134)142-63-59-108(89-156(142)176)160-69-102(2)152(97-180-160)118-80-123(169(11,12)13)93-124(81-118)170(14,15)16)131-44-31-29-42-129(131)105-56-66-147-149(86-105)145-54-41-55-146-150-87-106(57-67-148(150)166-164(163(145)146)165(147)183-100-184-166)130-43-30-32-45-132(130)112-74-115(135-48-35-39-52-139(135)143-64-60-109(90-157(143)177)161-70-103(3)153(98-181-161)119-82-125(171(17,18)19)94-126(83-119)172(20,21)22)77-116(75-112)136-49-36-40-53-140(136)144-65-61-110(91-158(144)178)162-71-104(4)154(99-182-162)120-84-127(173(23,24)25)95-128(85-120)174(26,27)28/h29-100H,1-28H3.

What are the key properties of 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene has a molecular weight of 2650.82 g/mol, XLogP of 51.26, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,16-bis[2-[3,5-bis[2-[2-bromo-4-[5-(3,5-ditert-butylphenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is sourced from PubChem (CID 171757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).