11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C85H84Br2N4O7 — CID 58183746

IUPAC11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(CCCN3C(=O)c4ccc5c6c(Br)cc7c8c(ccc(c9c(Br)cc(c4c59)C3=O)c86)C(=O)N(CCCc3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)C7=O)cc2)cc1
InChIInChI=1S/C85H84Br2N4O7/c1-5-8-11-14-51-96-65-39-33-62(34-40-65)90(59-27-21-56(4)22-28-59)60-29-23-57(24-30-60)19-17-49-88-82(92)70-47-45-68-79-75(87)55-73-77-71(48-46-69(81(77)79)78-74(86)54-72(84(88)94)76(70)80(68)78)83(93)89(85(73)95)50-18-20-58-25-31-61(32-26-58)91(63-35-41-66(42-36-63)97-52-15-12-9-6-2)64-37-43-67(44-38-64)98-53-16-13-10-7-3/h21-48,54-55H,5-20,49-53H2,1-4H3
InChIKeyDTICBBSFEOQVEL-UHFFFAOYSA-N
MW1433.44 g/mol
LogP22.85
Rot. Bonds32

About 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 58183746) has the molecular formula C85H84Br2N4O7 and a molecular weight of 1433.44 g/mol. Its IUPAC name is 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID58183746
Molecular FormulaC85H84Br2N4O7
Molecular Weight1433.44 g/mol
Exact Mass1430.47
IUPAC Name11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(CCCN3C(=O)c4ccc5c6c(Br)cc7c8c(ccc(c9c(Br)cc(c4c59)C3=O)c86)C(=O)N(CCCc3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)C7=O)cc2)cc1
InChIInChI=1S/C85H84Br2N4O7/c1-5-8-11-14-51-96-65-39-33-62(34-40-65)90(59-27-21-56(4)22-28-59)60-29-23-57(24-30-60)19-17-49-88-82(92)70-47-45-68-79-75(87)55-73-77-71(48-46-69(81(77)79)78-74(86)54-72(84(88)94)76(70)80(68)78)83(93)89(85(73)95)50-18-20-58-25-31-61(32-26-58)91(63-35-41-66(42-36-63)97-52-15-12-9-6-2)64-37-43-67(44-38-64)98-53-16-13-10-7-3/h21-48,54-55H,5-20,49-53H2,1-4H3
InChIKeyDTICBBSFEOQVEL-UHFFFAOYSA-N
XLogP22.85
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.44
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
11,22-dibromo-7,18-bis(4-hexylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118879624
22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 87492121
7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 87381058
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
heptyl 7-[18-(7-heptoxy-7-oxoheptyl)-6,8,17,19-tetraoxo-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]heptanoate
CID 122231377
7,18-dihexyl-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-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-didodecyl-11,22-bis(6-methoxynaphthalen-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 101476385
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977

Frequently Asked Questions

What is the IUPAC name of 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 58183746) is 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(CCCN3C(=O)c4ccc5c6c(Br)cc7c8c(ccc(c9c(Br)cc(c4c59)C3=O)c86)C(=O)N(CCCc3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)C7=O)cc2)cc1.
What is the InChIKey of 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is DTICBBSFEOQVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H84Br2N4O7/c1-5-8-11-14-51-96-65-39-33-62(34-40-65)90(59-27-21-56(4)22-28-59)60-29-23-57(24-30-60)19-17-49-88-82(92)70-47-45-68-79-75(87)55-73-77-71(48-46-69(81(77)79)78-74(86)54-72(84(88)94)76(70)80(68)78)83(93)89(85(73)95)50-18-20-58-25-31-61(32-26-58)91(63-35-41-66(42-36-63)97-52-15-12-9-6-2)64-37-43-67(44-38-64)98-53-16-13-10-7-3/h21-48,54-55H,5-20,49-53H2,1-4H3.
What are the key properties of 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1433.44 g/mol, XLogP of 22.85, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58183746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).