cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide

C104H104CoN8O4 — CID 166436557

About cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide

cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 166436557) has the molecular formula C104H104CoN8O4 and a molecular weight of 1588.96 g/mol. Its IUPAC name is cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 166436557
• Molecular Formula: C104H104CoN8O4
• Molecular Weight: 1588.96 g/mol
• Exact Mass: 1587.75
• IUPAC Name: cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4c(NC(=O)[C@H]5C[C@@]5(C)c5ccccc5)cccc4NC(=O)[C@H]4C[C@]4(C)c4ccccc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5c(NC(=O)[C@H]6C[C@@]6(C)c6ccccc6)cccc5NC(=O)[C@H]5C[C@]5(C)c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Co+2]
• InChI: InChI=1S/C104H106N8O4.Co/c1-97(2,3)67-51-61(52-68(55-67)98(4,5)6)87-79-43-47-83(105-79)91(89-75(109-93(113)71-57-101(71,13)63-31-21-17-22-32-63)39-29-40-76(89)110-94(114)72-58-102(72,14)64-33-23-18-24-34-64)85-49-45-81(107-85)88(62-53-69(99(7,8)9)56-70(54-62)100(10,11)12)82-46-50-86(108-82)92(84-48-44-80(87)106-84)90-77(111-95(115)73-59-103(73,15)65-35-25-19-26-36-65)41-30-42-78(90)112-96(116)74-60-104(74,16)66-37-27-20-28-38-66;/h17-56,71-74H,57-60H2,1-16H3,(H6,105,106,107,108,109,110,111,112,113,114,115,116);/q;+2/p-2/b87-79-,87-80-,88-81-,88-82-,91-83+,91-85+,92-84+,92-86+;/t71-,72-,73-,74-,101-,102+,103-,104+;/m1./s1
• InChIKey: RWMDEYZRHOSYQI-FAHCUDNSSA-L
• XLogP: 23.43
• TPSA: 170.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1588.96
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide (CID 166436557) is cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide is CC(C)(C)c1cc(-c2c3nc(c(-c4c(NC(=O)[C@H]5C[C@@]5(C)c5ccccc5)cccc4NC(=O)[C@H]4C[C@]4(C)c4ccccc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5c(NC(=O)[C@H]6C[C@@]6(C)c6ccccc6)cccc5NC(=O)[C@H]5C[C@]5(C)c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Co+2].

What is the InChIKey of cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?

The InChIKey is RWMDEYZRHOSYQI-FAHCUDNSSA-L. The full InChI is InChI=1S/C104H106N8O4.Co/c1-97(2,3)67-51-61(52-68(55-67)98(4,5)6)87-79-43-47-83(105-79)91(89-75(109-93(113)71-57-101(71,13)63-31-21-17-22-32-63)39-29-40-76(89)110-94(114)72-58-102(72,14)64-33-23-18-24-34-64)85-49-45-81(107-85)88(62-53-69(99(7,8)9)56-70(54-62)100(10,11)12)82-46-50-86(108-82)92(84-48-44-80(87)106-84)90-77(111-95(115)73-59-103(73,15)65-35-25-19-26-36-65)41-30-42-78(90)112-96(116)74-60-104(74,16)66-37-27-20-28-38-66;/h17-56,71-74H,57-60H2,1-16H3,(H6,105,106,107,108,109,110,111,112,113,114,115,116);/q;+2/p-2/b87-79-,87-80-,88-81-,88-82-,91-83+,91-85+,92-84+,92-86+;/t71-,72-,73-,74-,101-,102+,103-,104+;/m1./s1.

What are the key properties of cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?

cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 1588.96 g/mol, XLogP of 23.43, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 166436557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).