7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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

C92H94N6O4 — CID 102487211

IUPAC7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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
SMILESCCCCCCCCn1c2ccccc2c2c(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3c4c5ccccc5n(CCCCCCCC)c4cc4c5ccccc5n(CCCCCCCC)c34)C7=O)c3c(cc21)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C92H94N6O4/c1-5-9-13-17-21-33-53-93-75-43-31-27-39-65(75)83-77(93)57-71-59-37-25-29-41-73(59)95(55-35-23-19-15-11-7-3)85(71)87(83)97-89(99)67-49-45-61-63-47-51-69-82-70(52-48-64(80(63)82)62-46-50-68(90(97)100)81(67)79(61)62)92(102)98(91(69)101)88-84-66-40-28-32-44-76(66)94(54-34-22-18-14-10-6-2)78(84)58-72-60-38-26-30-42-74(60)96(86(72)88)56-36-24-20-16-12-8-4/h25-32,37-52,57-58H,5-24,33-36,53-56H2,1-4H3
InChIKeyHAIIJFUPDRKKOW-UHFFFAOYSA-N
MW1347.80 g/mol
LogP25.21
Rot. Bonds30

About 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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 102487211) has the molecular formula C92H94N6O4 and a molecular weight of 1347.80 g/mol. Its IUPAC name is 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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 CID102487211
Molecular FormulaC92H94N6O4
Molecular Weight1347.80 g/mol
Exact Mass1346.73
IUPAC Name7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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
SMILESCCCCCCCCn1c2ccccc2c2c(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3c4c5ccccc5n(CCCCCCCC)c4cc4c5ccccc5n(CCCCCCCC)c34)C7=O)c3c(cc21)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C92H94N6O4/c1-5-9-13-17-21-33-53-93-75-43-31-27-39-65(75)83-77(93)57-71-59-37-25-29-41-73(59)95(55-35-23-19-15-11-7-3)85(71)87(83)97-89(99)67-49-45-61-63-47-51-69-82-70(52-48-64(80(63)82)62-46-50-68(90(97)100)81(67)79(61)62)92(102)98(91(69)101)88-84-66-40-28-32-44-76(66)94(54-34-22-18-14-10-6-2)78(84)58-72-60-38-26-30-42-74(60)96(86(72)88)56-36-24-20-16-12-8-4/h25-32,37-52,57-58H,5-24,33-36,53-56H2,1-4H3
InChIKeyHAIIJFUPDRKKOW-UHFFFAOYSA-N
XLogP25.21
TPSA94.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.80
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(5,11-dioctylindolo[3,2-b]carbazol-12-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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Related Compounds

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5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
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
7,18-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
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
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CID 58183725
7,18-diheptyl-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;ethane
CID 156899689
5-hexylindeno[2,1-b]carbazol-7-one
CID 71062005

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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 102487211) is 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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 CCCCCCCCn1c2ccccc2c2c(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3c4c5ccccc5n(CCCCCCCC)c4cc4c5ccccc5n(CCCCCCCC)c34)C7=O)c3c(cc21)c1ccccc1n3CCCCCCCC.
What is the InChIKey of 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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 HAIIJFUPDRKKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H94N6O4/c1-5-9-13-17-21-33-53-93-75-43-31-27-39-65(75)83-77(93)57-71-59-37-25-29-41-73(59)95(55-35-23-19-15-11-7-3)85(71)87(83)97-89(99)67-49-45-61-63-47-51-69-82-70(52-48-64(80(63)82)62-46-50-68(90(97)100)81(67)79(61)62)92(102)98(91(69)101)88-84-66-40-28-32-44-76(66)94(54-34-22-18-14-10-6-2)78(84)58-72-60-38-26-30-42-74(60)96(86(72)88)56-36-24-20-16-12-8-4/h25-32,37-52,57-58H,5-24,33-36,53-56H2,1-4H3.
What are the key properties of 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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(5,11-dioctylindolo[3,2-b]carbazol-12-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 1347.80 g/mol, XLogP of 25.21, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-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 102487211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).