bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene

C160H168Br2N14 — CID 122217420

About bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene

bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene (PubChem CID 122217420) has the molecular formula C160H168Br2N14 and a molecular weight of 2447.01 g/mol. Its IUPAC name is bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene.

Molecular Properties

• Compound Name: bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene
• PubChem CID: 122217420
• Molecular Formula: C160H168Br2N14
• Molecular Weight: 2447.01 g/mol
• Exact Mass: 2443.19
• IUPAC Name: bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5[nH]c2cc5-c2ccc(/N=N/c5ccc(Br)cc5)cc2)C(c2ccc(/N=N/c5ccc(C6=Cc7nc6cc6[nH]c(cc6-c6ccc(/N=N/c8ccc(Br)cc8)cc6)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6nc(c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c8ccc([nH]8)c7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C=C6)cc5)cc2)=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C160H168Br2N14/c1-149(2,3)103-69-97(70-104(81-103)150(4,5)6)143-127-61-65-131(163-127)145(99-73-107(153(13,14)15)83-108(74-99)154(16,17)18)139-87-123(135(167-139)91-137-125(95-41-53-119(54-42-95)173-175-121-57-45-115(161)46-58-121)89-141(169-137)147(133-67-63-129(143)165-133)101-77-111(157(25,26)27)85-112(78-101)158(28,29)30)93-37-49-117(50-38-93)171-172-118-51-39-94(40-52-118)124-88-140-146(100-75-109(155(19,20)21)84-110(76-100)156(22,23)24)132-66-62-128(164-132)144(98-71-105(151(7,8)9)82-106(72-98)152(10,11)12)130-64-68-134(166-130)148(102-79-113(159(31,32)33)86-114(80-102)160(34,35)36)142-90-126(138(170-142)92-136(124)168-140)96-43-55-120(56-44-96)174-176-122-59-47-116(162)48-60-122/h37-92,163-164,169-170H,1-36H3/b135-91-,136-92-,137-91-,138-92-,143-127-,143-129-,144-128-,144-130-,145-131-,145-139-,146-132-,146-140-,147-133-,147-141-,148-134-,148-142-,172-171+,175-173+,176-174+
• InChIKey: JNEKDINHZGRFJO-WOXYZJGXSA-N
• XLogP: 48.14
• TPSA: 188.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2447.01
LogP ≤ 5	48.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene?

The IUPAC name of bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene (CID 122217420) is bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene.

What is the SMILES notation for bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene?

The canonical SMILES for bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5[nH]c2cc5-c2ccc(/N=N/c5ccc(Br)cc5)cc2)C(c2ccc(/N=N/c5ccc(C6=Cc7nc6cc6[nH]c(cc6-c6ccc(/N=N/c8ccc(Br)cc8)cc6)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6nc(c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c8ccc([nH]8)c7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C=C6)cc5)cc2)=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene?

The InChIKey is JNEKDINHZGRFJO-WOXYZJGXSA-N. The full InChI is InChI=1S/C160H168Br2N14/c1-149(2,3)103-69-97(70-104(81-103)150(4,5)6)143-127-61-65-131(163-127)145(99-73-107(153(13,14)15)83-108(74-99)154(16,17)18)139-87-123(135(167-139)91-137-125(95-41-53-119(54-42-95)173-175-121-57-45-115(161)46-58-121)89-141(169-137)147(133-67-63-129(143)165-133)101-77-111(157(25,26)27)85-112(78-101)158(28,29)30)93-37-49-117(50-38-93)171-172-118-51-39-94(40-52-118)124-88-140-146(100-75-109(155(19,20)21)84-110(76-100)156(22,23)24)132-66-62-128(164-132)144(98-71-105(151(7,8)9)82-106(72-98)152(10,11)12)130-64-68-134(166-130)148(102-79-113(159(31,32)33)86-114(80-102)160(34,35)36)142-90-126(138(170-142)92-136(124)168-140)96-43-55-120(56-44-96)174-176-122-59-47-116(162)48-60-122/h37-92,163-164,169-170H,1-36H3/b135-91-,136-92-,137-91-,138-92-,143-127-,143-129-,144-128-,144-130-,145-131-,145-139-,146-132-,146-140-,147-133-,147-141-,148-134-,148-142-,172-171+,175-173+,176-174+.

What are the key properties of bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene?

bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene has a molecular weight of 2447.01 g/mol, XLogP of 48.14, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene is sourced from PubChem (CID 122217420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).