17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

C92H83Cl4N7O6 — CID 54771327

IUPAC17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10c%11nc(c(-c%12c(Cl)cccc%12Cl)c%12ccc([nH]%12)c%12ccc([nH]%12)c(-c%12c(Cl)cccc%12Cl)c%12ccc%10[nH]%12)C=C%11)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C92H83Cl4N7O6/c1-5-9-13-17-23-52(24-18-14-10-6-2)102-87(104)56-37-35-54-55-36-38-57-76-61(90(107)103(88(57)105)53(25-19-15-11-7-3)26-20-16-12-8-4)48-59-80(78(55)76)79-58(47-60(89(102)106)75(56)77(54)79)81-82(59)92(109)101(91(81)108)49-50-31-33-51(34-32-50)74-68-43-45-72(99-68)85(83-62(93)27-21-28-63(83)94)70-41-39-66(97-70)67-40-42-71(98-67)86(73-46-44-69(74)100-73)84-64(95)29-22-30-65(84)96/h21-22,27-48,52-53,97-99H,5-20,23-26,49H2,1-4H3/b67-66-,74-68-,74-69-,85-70+,85-72+,86-71+,86-73+
InChIKeyKNCBLPRMPKVNBA-BXDXVFRBSA-N
MW1524.53 g/mol
LogP24.30
Rot. Bonds27

About 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (PubChem CID 54771327) has the molecular formula C92H83Cl4N7O6 and a molecular weight of 1524.53 g/mol. Its IUPAC name is 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.

Molecular Properties

Compound Name17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
PubChem CID54771327
Molecular FormulaC92H83Cl4N7O6
Molecular Weight1524.53 g/mol
Exact Mass1521.52
IUPAC Name17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10c%11nc(c(-c%12c(Cl)cccc%12Cl)c%12ccc([nH]%12)c%12ccc([nH]%12)c(-c%12c(Cl)cccc%12Cl)c%12ccc%10[nH]%12)C=C%11)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C92H83Cl4N7O6/c1-5-9-13-17-23-52(24-18-14-10-6-2)102-87(104)56-37-35-54-55-36-38-57-76-61(90(107)103(88(57)105)53(25-19-15-11-7-3)26-20-16-12-8-4)48-59-80(78(55)76)79-58(47-60(89(102)106)75(56)77(54)79)81-82(59)92(109)101(91(81)108)49-50-31-33-51(34-32-50)74-68-43-45-72(99-68)85(83-62(93)27-21-28-63(83)94)70-41-39-66(97-70)67-40-42-71(98-67)86(73-46-44-69(74)100-73)84-64(95)29-22-30-65(84)96/h21-22,27-48,52-53,97-99H,5-20,23-26,49H2,1-4H3/b67-66-,74-68-,74-69-,85-70+,85-72+,86-71+,86-73+
InChIKeyKNCBLPRMPKVNBA-BXDXVFRBSA-N
XLogP24.30
TPSA177.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001524.53
LogP ≤ 524.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone with MolForge

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Related Compounds

17-[[4-(phenyliminomethyl)phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 54769985
4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid
CID 54770421
10,21-di(tridecan-7-yl)-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1(26),2(17),3(14),4,6,8(28),12,15,18,23(27),24-undecaene-9,11,20,22-tetrone
CID 10605260
17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102307872
17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102307873
17-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102479460
4-[10,15,20-tris(2,6-dichlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonyl chloride
CID 135749835
16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone
CID 122214008
15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768867
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate
CID 102084795
7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone
CID 46849649

Frequently Asked Questions

What is the IUPAC name of 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The IUPAC name of 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (CID 54771327) is 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.
What is the SMILES notation for 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The canonical SMILES for 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10c%11nc(c(-c%12c(Cl)cccc%12Cl)c%12ccc([nH]%12)c%12ccc([nH]%12)c(-c%12c(Cl)cccc%12Cl)c%12ccc%10[nH]%12)C=C%11)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.
What is the InChIKey of 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
The InChIKey is KNCBLPRMPKVNBA-BXDXVFRBSA-N. The full InChI is InChI=1S/C92H83Cl4N7O6/c1-5-9-13-17-23-52(24-18-14-10-6-2)102-87(104)56-37-35-54-55-36-38-57-76-61(90(107)103(88(57)105)53(25-19-15-11-7-3)26-20-16-12-8-4)48-59-80(78(55)76)79-58(47-60(89(102)106)75(56)77(54)79)81-82(59)92(109)101(91(81)108)49-50-31-33-51(34-32-50)74-68-43-45-72(99-68)85(83-62(93)27-21-28-63(83)94)70-41-39-66(97-70)67-40-42-71(98-67)86(73-46-44-69(74)100-73)84-64(95)29-22-30-65(84)96/h21-22,27-48,52-53,97-99H,5-20,23-26,49H2,1-4H3/b67-66-,74-68-,74-69-,85-70+,85-72+,86-71+,86-73+.
What are the key properties of 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?
17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone has a molecular weight of 1524.53 g/mol, XLogP of 24.30, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is sourced from PubChem (CID 54771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).