1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole

C48H28N4 — CID 59546812

IUPAC1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole
SMILESc1ccc(-n2cnc(-c3c4cc5c6ccccc6c6cccc(c4c(-c4cn(-c7ccccc7)cn4)c4c7cccc8cccc(c34)c87)c65)c2)cc1
InChIInChI=1S/C48H28N4/c1-3-14-30(15-4-1)51-25-40(49-27-51)45-39-24-38-33-19-8-7-18-32(33)34-20-11-23-37(43(34)38)44(39)48(41-26-52(28-50-41)31-16-5-2-6-17-31)47-36-22-10-13-29-12-9-21-35(42(29)36)46(45)47/h1-28H
InChIKeyVVFVMNGMTJTXIZ-UHFFFAOYSA-N
MW660.78 g/mol
LogP12.34
Rot. Bonds4

About 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole

1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole (PubChem CID 59546812) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole.

Molecular Properties

Compound Name1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole
PubChem CID59546812
Molecular FormulaC48H28N4
Molecular Weight660.78 g/mol
Exact Mass660.23
IUPAC Name1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole
SMILESc1ccc(-n2cnc(-c3c4cc5c6ccccc6c6cccc(c4c(-c4cn(-c7ccccc7)cn4)c4c7cccc8cccc(c34)c87)c65)c2)cc1
InChIInChI=1S/C48H28N4/c1-3-14-30(15-4-1)51-25-40(49-27-51)45-39-24-38-33-19-8-7-18-32(33)34-20-11-23-37(43(34)38)44(39)48(41-26-52(28-50-41)31-16-5-2-6-17-31)47-36-22-10-13-29-12-9-21-35(42(29)36)46(45)47/h1-28H
InChIKeyVVFVMNGMTJTXIZ-UHFFFAOYSA-N
XLogP12.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole with MolForge

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Related Compounds

15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210
2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine
CID 59546809
3,7,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068171
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
3,7,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,11,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,15,21-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 159009907
3-tert-butyl-15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546785
3,15-bis[3,5-di(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546769
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068197
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole?
The IUPAC name of 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole (CID 59546812) is 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole.
What is the SMILES notation for 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole?
The canonical SMILES for 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole is c1ccc(-n2cnc(-c3c4cc5c6ccccc6c6cccc(c4c(-c4cn(-c7ccccc7)cn4)c4c7cccc8cccc(c34)c87)c65)c2)cc1.
What is the InChIKey of 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole?
The InChIKey is VVFVMNGMTJTXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-3-14-30(15-4-1)51-25-40(49-27-51)45-39-24-38-33-19-8-7-18-32(33)34-20-11-23-37(43(34)38)44(39)48(41-26-52(28-50-41)31-16-5-2-6-17-31)47-36-22-10-13-29-12-9-21-35(42(29)36)46(45)47/h1-28H.
What are the key properties of 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole?
1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole has a molecular weight of 660.78 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[3-(1-phenylimidazol-4-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]imidazole is sourced from PubChem (CID 59546812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).