5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C68H56N4O2 — CID 170202114

IUPAC5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)cc3c(=O)c4cc(-n5c6c(C)cc(C)cc6c6cc(C)cc(C)c65)ccc4n2c13
InChIInChI=1S/C68H56N4O2/c1-33-17-39(7)60-48(23-33)49-24-34(2)18-40(8)61(49)69(60)45-13-15-58-54(29-45)67(73)56-31-47(71-64-43(11)21-37(5)27-52(64)53-28-38(6)22-44(12)65(53)71)32-57-66(56)72(58)59-16-14-46(30-55(59)68(57)74)70-62-41(9)19-35(3)25-50(62)51-26-36(4)20-42(10)63(51)70/h13-32H,1-12H3
InChIKeyFQNFLUKXKFFINP-UHFFFAOYSA-N
MW961.22 g/mol
LogP16.55
Rot. Bonds3

About 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 170202114) has the molecular formula C68H56N4O2 and a molecular weight of 961.22 g/mol. Its IUPAC name is 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID170202114
Molecular FormulaC68H56N4O2
Molecular Weight961.22 g/mol
Exact Mass960.44
IUPAC Name5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)cc3c(=O)c4cc(-n5c6c(C)cc(C)cc6c6cc(C)cc(C)c65)ccc4n2c13
InChIInChI=1S/C68H56N4O2/c1-33-17-39(7)60-48(23-33)49-24-34(2)18-40(8)61(49)69(60)45-13-15-58-54(29-45)67(73)56-31-47(71-64-43(11)21-37(5)27-52(64)53-28-38(6)22-44(12)65(53)71)32-57-66(56)72(58)59-16-14-46(30-55(59)68(57)74)70-62-41(9)19-35(3)25-50(62)51-26-36(4)20-42(10)63(51)70/h13-32H,1-12H3
InChIKeyFQNFLUKXKFFINP-UHFFFAOYSA-N
XLogP16.55
TPSA53.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 164951117
9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone
CID 164802598
15,25-dimethyl-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 163521900
1,3,6,8-tetramethyl-9-[4-(3-methylimidazol-3-ium-1-yl)phenyl]carbazole
CID 122234360
3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile
CID 137417096
5,11,17-tris(9,9-dimethylacridin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 171599918
11-[1,8-bis[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-9-yl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 170546560
3,6-dimethyl-9-[6-methyl-9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 59412024
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 159530772
11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 165100873
2,4-dimethyl-10-prop-1-ynylacridin-9-one
CID 139792391
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 170202114) is 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)cc3c(=O)c4cc(-n5c6c(C)cc(C)cc6c6cc(C)cc(C)c65)ccc4n2c13.
What is the InChIKey of 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is FQNFLUKXKFFINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N4O2/c1-33-17-39(7)60-48(23-33)49-24-34(2)18-40(8)61(49)69(60)45-13-15-58-54(29-45)67(73)56-31-47(71-64-43(11)21-37(5)27-52(64)53-28-38(6)22-44(12)65(53)71)32-57-66(56)72(58)59-16-14-46(30-55(59)68(57)74)70-62-41(9)19-35(3)25-50(62)51-26-36(4)20-42(10)63(51)70/h13-32H,1-12H3.
What are the key properties of 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 961.22 g/mol, XLogP of 16.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tris(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 170202114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).