(Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid

C158H155N13O8 — CID 177444614

About (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 177444614) has the molecular formula C158H155N13O8 and a molecular weight of 2364.06 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 177444614
• Molecular Formula: C158H155N13O8
• Molecular Weight: 2364.06 g/mol
• Exact Mass: 2362.21
• IUPAC Name: (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(-c5ccc6c7nc8nc(nc9[nH]c(nc%10nc(nc([nH]7)c6c5)-c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc5-%10)c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc95)-c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc5-8)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(/C=C(/C#N)C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C158H155N13O8/c1-80(2)104-37-31-38-105(81(3)4)144(104)174-132-73-118-119(74-133(132)175-145-106(82(5)6)39-32-40-107(145)83(7)8)154-167-152(118)165-150-116-58-57-102(99-53-55-101(56-54-99)141-126-61-65-130(162-126)142(138-94(27)67-92(25)68-95(138)28)128-63-59-124(160-128)140(100-51-49-98(50-52-100)71-103(79-159)158(172)173)125-60-64-129(161-125)143(131-66-62-127(141)163-131)139-96(29)69-93(26)70-97(139)30)72-117(116)151(164-150)166-153-120-75-134(176-146-108(84(9)10)41-33-42-109(146)85(11)12)135(177-147-110(86(13)14)43-34-44-111(147)87(15)16)76-121(120)155(168-153)170-157-123-78-137(179-149-114(90(21)22)47-36-48-115(149)91(23)24)136(77-122(123)156(169-154)171-157)178-148-112(88(17)18)45-35-46-113(148)89(19)20/h31-78,80-91,160,163H,1-30H3,(H,172,173)(H2,164,165,166,167,168,169,170,171)/b103-71-,140-124-,140-125-,141-126-,141-127-,142-128+,142-130+,143-129+,143-131+
• InChIKey: BFTJELLPYSHPOW-HDIHXXFRSA-N
• XLogP: 44.25
• TPSA: 282.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.06
LogP ≤ 5	44.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid (CID 177444614) is (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C)c(-c2c3nc(c(-c4ccc(-c5ccc6c7nc8nc(nc9[nH]c(nc%10nc(nc([nH]7)c6c5)-c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc5-%10)c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc95)-c5cc(Oc6c(C(C)C)cccc6C(C)C)c(Oc6c(C(C)C)cccc6C(C)C)cc5-8)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(/C=C(/C#N)C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is BFTJELLPYSHPOW-HDIHXXFRSA-N. The full InChI is InChI=1S/C158H155N13O8/c1-80(2)104-37-31-38-105(81(3)4)144(104)174-132-73-118-119(74-133(132)175-145-106(82(5)6)39-32-40-107(145)83(7)8)154-167-152(118)165-150-116-58-57-102(99-53-55-101(56-54-99)141-126-61-65-130(162-126)142(138-94(27)67-92(25)68-95(138)28)128-63-59-124(160-128)140(100-51-49-98(50-52-100)71-103(79-159)158(172)173)125-60-64-129(161-125)143(131-66-62-127(141)163-131)139-96(29)69-93(26)70-97(139)30)72-117(116)151(164-150)166-153-120-75-134(176-146-108(84(9)10)41-33-42-109(146)85(11)12)135(177-147-110(86(13)14)43-34-44-111(147)87(15)16)76-121(120)155(168-153)170-157-123-78-137(179-149-114(90(21)22)47-36-48-115(149)91(23)24)136(77-122(123)156(169-154)171-157)178-148-112(88(17)18)45-35-46-113(148)89(19)20/h31-78,80-91,160,163H,1-30H3,(H,172,173)(H2,164,165,166,167,168,169,170,171)/b103-71-,140-124-,140-125-,141-126-,141-127-,142-128+,142-130+,143-129+,143-131+.

What are the key properties of (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?

(Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 2364.06 g/mol, XLogP of 44.25, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177444614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).