7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone

C118H82N6O14 — CID 177444192

IUPAC7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)NC6=O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3cc(C(C)(C)C)cc4c3Oc3c(N5C(=O)c6ccc8c9ccc%10c%11c(ccc(c%12ccc(c6c8%12)C5=O)c%119)C(=O)NC%10=O)cc(C(C)(C)C)cc3C4(C)C)C7=O)c1O2
InChIInChI=1S/C118H82N6O14/c1-113(2,3)49-41-77-97(81(45-49)121-105(129)69-33-21-57-53-17-29-65-91-66(102(126)119-101(65)125)30-18-54(85(53)91)58-22-34-70(106(121)130)93(69)87(57)58)137-99-79(117(77,13)14)43-51(115(7,8)9)47-83(99)123-109(133)73-37-25-61-63-27-39-75-96-76(40-28-64(90(63)96)62-26-38-74(110(123)134)95(73)89(61)62)112(136)124(111(75)135)84-48-52(116(10,11)12)44-80-100(84)138-98-78(118(80,15)16)42-50(114(4,5)6)46-82(98)122-107(131)71-35-23-59-55-19-31-67-92-68(104(128)120-103(67)127)32-20-56(86(55)92)60-24-36-72(108(122)132)94(71)88(59)60/h17-48H,1-16H3,(H,119,125,126)(H,120,127,128)
InChIKeyISHOABDHRPFVIQ-UHFFFAOYSA-N
MW1807.98 g/mol
LogP24.86
Rot. Bonds4

About 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone

7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone (PubChem CID 177444192) has the molecular formula C118H82N6O14 and a molecular weight of 1807.98 g/mol. Its IUPAC name is 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone
PubChem CID177444192
Molecular FormulaC118H82N6O14
Molecular Weight1807.98 g/mol
Exact Mass1806.59
IUPAC Name7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)NC6=O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3cc(C(C)(C)C)cc4c3Oc3c(N5C(=O)c6ccc8c9ccc%10c%11c(ccc(c%12ccc(c6c8%12)C5=O)c%119)C(=O)NC%10=O)cc(C(C)(C)C)cc3C4(C)C)C7=O)c1O2
InChIInChI=1S/C118H82N6O14/c1-113(2,3)49-41-77-97(81(45-49)121-105(129)69-33-21-57-53-17-29-65-91-66(102(126)119-101(65)125)30-18-54(85(53)91)58-22-34-70(106(121)130)93(69)87(57)58)137-99-79(117(77,13)14)43-51(115(7,8)9)47-83(99)123-109(133)73-37-25-61-63-27-39-75-96-76(40-28-64(90(63)96)62-26-38-74(110(123)134)95(73)89(61)62)112(136)124(111(75)135)84-48-52(116(10,11)12)44-80-100(84)138-98-78(118(80,15)16)42-50(114(4,5)6)46-82(98)122-107(131)71-35-23-59-55-19-31-67-92-68(104(128)120-103(67)127)32-20-56(86(55)92)60-24-36-72(108(122)132)94(71)88(59)60/h17-48H,1-16H3,(H,119,125,126)(H,120,127,128)
InChIKeyISHOABDHRPFVIQ-UHFFFAOYSA-N
XLogP24.86
TPSA260.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.98
LogP ≤ 524.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone (CID 177444192) is 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone is CC(C)(C)c1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)NC6=O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3cc(C(C)(C)C)cc4c3Oc3c(N5C(=O)c6ccc8c9ccc%10c%11c(ccc(c%12ccc(c6c8%12)C5=O)c%119)C(=O)NC%10=O)cc(C(C)(C)C)cc3C4(C)C)C7=O)c1O2.
What is the InChIKey of 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone?
The InChIKey is ISHOABDHRPFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H82N6O14/c1-113(2,3)49-41-77-97(81(45-49)121-105(129)69-33-21-57-53-17-29-65-91-66(102(126)119-101(65)125)30-18-54(85(53)91)58-22-34-70(106(121)130)93(69)87(57)58)137-99-79(117(77,13)14)43-51(115(7,8)9)47-83(99)123-109(133)73-37-25-61-63-27-39-75-96-76(40-28-64(90(63)96)62-26-38-74(110(123)134)95(73)89(61)62)112(136)124(111(75)135)84-48-52(116(10,11)12)44-80-100(84)138-98-78(118(80,15)16)42-50(114(4,5)6)46-82(98)122-107(131)71-35-23-59-55-19-31-67-92-68(104(128)120-103(67)127)32-20-56(86(55)92)60-24-36-72(108(122)132)94(71)88(59)60/h17-48H,1-16H3,(H,119,125,126)(H,120,127,128).
What are the key properties of 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone?
7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone has a molecular weight of 1807.98 g/mol, XLogP of 24.86, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(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)xanthen-4-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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 177444192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).