7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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

C102H80N4O4 — CID 59805054

IUPAC7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(C#Cc4cc5c6c(ccc7c8c(C#Cc9ccc(-c%10ccc(N(c%11ccccc%11)c%11cccc(C)c%11)cc%10)cc9)cc9c%10c(ccc(c4c67)c%108)C(=O)N(c4c(C(C)C)cccc4C(C)C)C9=O)C(=O)N(c4c(C(C)C)cccc4C(C)C)C5=O)cc3)cc2)c1
InChIInChI=1S/C102H80N4O4/c1-61(2)81-29-19-30-82(62(3)4)97(81)105-99(107)87-55-53-85-92-74(44-38-68-35-41-70(42-36-68)72-47-51-78(52-48-72)104(76-25-15-12-16-26-76)80-28-18-22-66(10)58-80)60-90-94-88(100(108)106(102(90)110)98-83(63(5)6)31-20-32-84(98)64(7)8)56-54-86(96(92)94)91-73(59-89(101(105)109)93(87)95(85)91)43-37-67-33-39-69(40-34-67)71-45-49-77(50-46-71)103(75-23-13-11-14-24-75)79-27-17-21-65(9)57-79/h11-36,39-42,45-64H,1-10H3
InChIKeyBFBVYQHUIZAFQZ-UHFFFAOYSA-N
MW1425.79 g/mol
LogP25.52
Rot. Bonds14

About 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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

7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 59805054) has the molecular formula C102H80N4O4 and a molecular weight of 1425.79 g/mol. Its IUPAC name is 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 Name7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 CID59805054
Molecular FormulaC102H80N4O4
Molecular Weight1425.79 g/mol
Exact Mass1424.62
IUPAC Name7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(C#Cc4cc5c6c(ccc7c8c(C#Cc9ccc(-c%10ccc(N(c%11ccccc%11)c%11cccc(C)c%11)cc%10)cc9)cc9c%10c(ccc(c4c67)c%108)C(=O)N(c4c(C(C)C)cccc4C(C)C)C9=O)C(=O)N(c4c(C(C)C)cccc4C(C)C)C5=O)cc3)cc2)c1
InChIInChI=1S/C102H80N4O4/c1-61(2)81-29-19-30-82(62(3)4)97(81)105-99(107)87-55-53-85-92-74(44-38-68-35-41-70(42-36-68)72-47-51-78(52-48-72)104(76-25-15-12-16-26-76)80-28-18-22-66(10)58-80)60-90-94-88(100(108)106(102(90)110)98-83(63(5)6)31-20-32-84(98)64(7)8)56-54-86(96(92)94)91-73(59-89(101(105)109)93(87)95(85)91)43-37-67-33-39-69(40-34-67)71-45-49-77(50-46-71)103(75-23-13-11-14-24-75)79-27-17-21-65(9)57-79/h11-36,39-42,45-64H,1-10H3
InChIKeyBFBVYQHUIZAFQZ-UHFFFAOYSA-N
XLogP25.52
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.79
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 59805054) is 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(C#Cc4cc5c6c(ccc7c8c(C#Cc9ccc(-c%10ccc(N(c%11ccccc%11)c%11cccc(C)c%11)cc%10)cc9)cc9c%10c(ccc(c4c67)c%108)C(=O)N(c4c(C(C)C)cccc4C(C)C)C9=O)C(=O)N(c4c(C(C)C)cccc4C(C)C)C5=O)cc3)cc2)c1.
What is the InChIKey of 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 BFBVYQHUIZAFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H80N4O4/c1-61(2)81-29-19-30-82(62(3)4)97(81)105-99(107)87-55-53-85-92-74(44-38-68-35-41-70(42-36-68)72-47-51-78(52-48-72)104(76-25-15-12-16-26-76)80-28-18-22-66(10)58-80)60-90-94-88(100(108)106(102(90)110)98-83(63(5)6)31-20-32-84(98)64(7)8)56-54-86(96(92)94)91-73(59-89(101(105)109)93(87)95(85)91)43-37-67-33-39-69(40-34-67)71-45-49-77(50-46-71)103(75-23-13-11-14-24-75)79-27-17-21-65(9)57-79/h11-36,39-42,45-64H,1-10H3.
What are the key properties of 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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?
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 1425.79 g/mol, XLogP of 25.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-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 59805054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).