7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

About 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 101417616) has the molecular formula C88H88Br2N2O8 and a molecular weight of 1461.49 g/mol. Its IUPAC name is 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name	7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID	101417616
Molecular Formula	C88H88Br2N2O8
Molecular Weight	1461.49 g/mol
Exact Mass	1458.49
IUPAC Name	7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILES	CC(C)c1cc(Br)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cc(Br)cc1C(C)C)C5=O
InChI	InChI=1S/C88H88Br2N2O8/c1-45(2)59-37-53(89)38-60(46(3)4)79(59)91-81(93)63-41-67(97-55-29-21-49(22-30-55)85(9,10)11)73-75-69(99-57-33-25-51(26-34-57)87(15,16)17)43-65-72-66(84(96)92(83(65)95)80-61(47(5)6)39-54(90)40-62(80)48(7)8)44-70(100-58-35-27-52(28-36-58)88(18,19)20)76(78(72)75)74-68(42-64(82(91)94)71(63)77(73)74)98-56-31-23-50(24-32-56)86(12,13)14/h21-48H,1-20H3
InChIKey	NHKSNCQICOKIBI-UHFFFAOYSA-N
XLogP	25.72
TPSA	111.68 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.49
LogP ≤ 5	25.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 101417616) is 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)c1cc(Br)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cc(Br)cc1C(C)C)C5=O.

What is the InChIKey of 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is NHKSNCQICOKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H88Br2N2O8/c1-45(2)59-37-53(89)38-60(46(3)4)79(59)91-81(93)63-41-67(97-55-29-21-49(22-30-55)85(9,10)11)73-75-69(99-57-33-25-51(26-34-57)87(15,16)17)43-65-72-66(84(96)92(83(65)95)80-61(47(5)6)39-54(90)40-62(80)48(7)8)44-70(100-58-35-27-52(28-36-58)88(18,19)20)76(78(72)75)74-68(42-64(82(91)94)71(63)77(73)74)98-56-31-23-50(24-32-56)86(12,13)14/h21-48H,1-20H3.

What are the key properties of 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1461.49 g/mol, XLogP of 25.72, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 101417616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).