4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene

C48H26N4 — CID 163592882

IUPAC4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3cc(-n4c5ccccc5c5c6ccccc6c6c(c7cccc8c9ccccc9n6c87)c54)ccc3nc21
InChIInChI=1S/C48H26N4/c1-4-16-32-28(12-1)29-13-2-5-17-33(29)45-44(32)49-38-25-24-27(26-39(38)50-45)51-41-23-10-8-19-36(41)42-31-15-3-6-18-35(31)47-43(48(42)51)37-21-11-20-34-30-14-7-9-22-40(30)52(47)46(34)37/h1-26H
InChIKeyGQYSYBHFZKNUQH-UHFFFAOYSA-N
MW658.76 g/mol
LogP12.49
Rot. Bonds1

About 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene

4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene (PubChem CID 163592882) has the molecular formula C48H26N4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
PubChem CID163592882
Molecular FormulaC48H26N4
Molecular Weight658.76 g/mol
Exact Mass658.22
IUPAC Name4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3cc(-n4c5ccccc5c5c6ccccc6c6c(c7cccc8c9ccccc9n6c87)c54)ccc3nc21
InChIInChI=1S/C48H26N4/c1-4-16-32-28(12-1)29-13-2-5-17-33(29)45-44(32)49-38-25-24-27(26-39(38)50-45)51-41-23-10-8-19-36(41)42-31-15-3-6-18-35(31)47-43(48(42)51)37-21-11-20-34-30-14-7-9-22-40(30)52(47)46(34)37/h1-26H
InChIKeyGQYSYBHFZKNUQH-UHFFFAOYSA-N
XLogP12.49
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351
3-(3-carbazol-9-ylcarbazol-9-yl)-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(30),2(7),3,5,8,10,12,14,16,18,21,23,25,27(31),28-pentadecaene
CID 168811827
25-(9-phenylcarbazol-2-yl)-1,3,10,25-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19,21,23,27-tetradecaene
CID 129274548
12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
CID 126577919
14-phenanthren-2-yl-14,23-diazanonacyclo[21.10.1.02,22.03,15.04,13.06,11.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),4,6,8,10,12,16,18,20,24,26,28,30(34),31-hexadecaene
CID 163792282
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene
CID 134276183
9-phenyl-21-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 126577852
10-[4-(2-phenylpyrido[2,3-b]pyrazin-3-yl)phenyl]-1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
CID 147518121
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
CID 147376419
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
15-(2,3-diphenylquinoxalin-6-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952670
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041

Frequently Asked Questions

What is the IUPAC name of 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene (CID 163592882) is 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene is c1ccc2c(c1)c1ccccc1c1nc3cc(-n4c5ccccc5c5c6ccccc6c6c(c7cccc8c9ccccc9n6c87)c54)ccc3nc21.
What is the InChIKey of 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is GQYSYBHFZKNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4/c1-4-16-32-28(12-1)29-13-2-5-17-33(29)45-44(32)49-38-25-24-27(26-39(38)50-45)51-41-23-10-8-19-36(41)42-31-15-3-6-18-35(31)47-43(48(42)51)37-21-11-20-34-30-14-7-9-22-40(30)52(47)46(34)37/h1-26H.
What are the key properties of 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene?
4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 658.76 g/mol, XLogP of 12.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthro[9,10-b]quinoxalin-11-yl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 163592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).