7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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

C78H84N4O4 — CID 58183725

IUPAC7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCn1c2ccc(CCCCCC)cc2c2cc(CCCCCC)ccc21)C5=O
InChIInChI=1S/C78H84N4O4/c1-5-9-13-17-23-51-27-39-67-63(47-51)64-48-52(24-18-14-10-6-2)28-40-68(64)79(67)43-21-45-81-75(83)59-35-31-55-57-33-37-61-74-62(38-34-58(72(57)74)56-32-36-60(76(81)84)73(59)71(55)56)78(86)82(77(61)85)46-22-44-80-69-41-29-53(25-19-15-11-7-3)49-65(69)66-50-54(30-42-70(66)80)26-20-16-12-8-4/h27-42,47-50H,5-26,43-46H2,1-4H3
InChIKeyDBAZOPYJDBFBIL-UHFFFAOYSA-N
MW1141.55 g/mol
LogP19.82
Rot. Bonds28

About 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 58183725) has the molecular formula C78H84N4O4 and a molecular weight of 1141.55 g/mol. Its IUPAC name is 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 CID58183725
Molecular FormulaC78H84N4O4
Molecular Weight1141.55 g/mol
Exact Mass1140.65
IUPAC Name7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCn1c2ccc(CCCCCC)cc2c2cc(CCCCCC)ccc21)C5=O
InChIInChI=1S/C78H84N4O4/c1-5-9-13-17-23-51-27-39-67-63(47-51)64-48-52(24-18-14-10-6-2)28-40-68(64)79(67)43-21-45-81-75(83)59-35-31-55-57-33-37-61-74-62(38-34-58(72(57)74)56-32-36-60(76(81)84)73(59)71(55)56)78(86)82(77(61)85)46-22-44-80-69-41-29-53(25-19-15-11-7-3)49-65(69)66-50-54(30-42-70(66)80)26-20-16-12-8-4/h27-42,47-50H,5-26,43-46H2,1-4H3
InChIKeyDBAZOPYJDBFBIL-UHFFFAOYSA-N
XLogP19.82
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.55
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 58183725) is 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCn1c2ccc(CCCCCC)cc2c2cc(CCCCCC)ccc21)C5=O.
What is the InChIKey of 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 DBAZOPYJDBFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84N4O4/c1-5-9-13-17-23-51-27-39-67-63(47-51)64-48-52(24-18-14-10-6-2)28-40-68(64)79(67)43-21-45-81-75(83)59-35-31-55-57-33-37-61-74-62(38-34-58(72(57)74)56-32-36-60(76(81)84)73(59)71(55)56)78(86)82(77(61)85)46-22-44-80-69-41-29-53(25-19-15-11-7-3)49-65(69)66-50-54(30-42-70(66)80)26-20-16-12-8-4/h27-42,47-50H,5-26,43-46H2,1-4H3.
What are the key properties of 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 1141.55 g/mol, XLogP of 19.82, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-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 58183725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).