32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene

C47H29N5+2 — CID 159103230

IUPAC32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
SMILESC(=C/c1ccc(-c2cn3[n+](c2)C24c5c(cccc5-n5c6ccccc6c6ccc[n+]2c65)-n2c5ccccc5c5ccc-3c4c52)cc1)\c1ccccc1
InChIInChI=1S/C47H29N5/c1-2-10-30(11-3-1)19-20-31-21-23-32(24-22-31)33-28-49-40-26-25-36-34-12-4-6-15-38(34)51-41-17-8-18-42-43(41)47(50(49)29-33,44(40)45(36)51)48-27-9-14-37-35-13-5-7-16-39(35)52(42)46(37)48/h1-29H/q+2/b20-19+
InChIKeyUPLRFUMUXKTPAF-FMQUCBEESA-N
MW663.78 g/mol
LogP9.32
Rot. Bonds3

About 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene

32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene (PubChem CID 159103230) has the molecular formula C47H29N5+2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene.

Molecular Properties

Compound Name32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
PubChem CID159103230
Molecular FormulaC47H29N5+2
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
SMILESC(=C/c1ccc(-c2cn3[n+](c2)C24c5c(cccc5-n5c6ccccc6c6ccc[n+]2c65)-n2c5ccccc5c5ccc-3c4c52)cc1)\c1ccccc1
InChIInChI=1S/C47H29N5/c1-2-10-30(11-3-1)19-20-31-21-23-32(24-22-31)33-28-49-40-26-25-36-34-12-4-6-15-38(34)51-41-17-8-18-42-43(41)47(50(49)29-33,44(40)45(36)51)48-27-9-14-37-35-13-5-7-16-39(35)52(42)46(37)48/h1-29H/q+2/b20-19+
InChIKeyUPLRFUMUXKTPAF-FMQUCBEESA-N
XLogP9.32
TPSA22.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene with MolForge

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Related Compounds

32-naphthalen-2-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
CID 158998415
3,5-dimethyl-4-[4-[(E)-2-phenylethenyl]phenyl]-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-[4-[(E)-2-phenylethenyl]phenyl]-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;31,33-dimethyl-32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-34-[4-[(E)-2-phenylethenyl]phenyl]-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene;4-[4-[(E)-2-phenylethenyl]phenyl]-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;32-[4-[(E)-2-phenylethenyl]phenyl]-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene;32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;34-[4-[(E)-2-phenylethenyl]phenyl]-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene
CID 159103228
4-(4-phenylphenyl)-23-oxa-6,17-diaza-2,29-diazonianonacyclo[15.12.2.11,18.02,6.07,30.010,31.011,16.024,29.022,32]dotriaconta-2,4,7(30),8,10(31),11,13,15,18(32),19,21,24,26,28-tetradecaene
CID 157497252
3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene
CID 158227116
4-dibenzofuran-2-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene
CID 157348895
4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-naphthalen-1-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-naphthalen-2-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-naphthalen-2-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 159740680
4-(3,5-dimethyl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaen-4-yl)-1-phenyl-1,4-azaborinine;4-(31,33-dimethyl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaen-32-yl)-1-phenyl-1,4-azaborinine;4-(31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaen-32-yl)-1-phenyl-1,4-azaborinine;4-(33,35-dimethyl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)-1-phenyl-1,4-azaborinine;1-phenyl-4-(6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaen-4-yl)-1,4-azaborinine;1-phenyl-4-(8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaen-32-yl)-1,4-azaborinine;1-phenyl-4-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)-1,4-azaborinine;1-phenyl-4-(13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaen-32-yl)-1,4-azaborinine
CID 159449403
4-(4-pyridin-3-ylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 158371528
31,33-dimethyl-32-pyrrolo[1,2-a]pyrimidin-6-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene;33,35-dimethyl-34-pyrrolo[1,2-a]pyrimidin-6-yl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaene;32-indolizin-2-yl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene
CID 157057968
4-dibenzofuran-2-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157348896
26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene
CID 160631242
4-anthracen-9-yl-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-anthracen-9-yl-3,5-dimethyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-anthracen-9-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-naphthalen-2-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 159121181

Frequently Asked Questions

What is the IUPAC name of 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?
The IUPAC name of 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene (CID 159103230) is 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene.
What is the SMILES notation for 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?
The canonical SMILES for 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene is C(=C/c1ccc(-c2cn3[n+](c2)C24c5c(cccc5-n5c6ccccc6c6ccc[n+]2c65)-n2c5ccccc5c5ccc-3c4c52)cc1)\c1ccccc1.
What is the InChIKey of 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?
The InChIKey is UPLRFUMUXKTPAF-FMQUCBEESA-N. The full InChI is InChI=1S/C47H29N5/c1-2-10-30(11-3-1)19-20-31-21-23-32(24-22-31)33-28-49-40-26-25-36-34-12-4-6-15-38(34)51-41-17-8-18-42-43(41)47(50(49)29-33,44(40)45(36)51)48-27-9-14-37-35-13-5-7-16-39(35)52(42)46(37)48/h1-29H/q+2/b20-19+.
What are the key properties of 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?
32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene has a molecular weight of 663.78 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene is sourced from PubChem (CID 159103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).