23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene

C46H25Br — CID 89417310

IUPAC23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
SMILESBrc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4
InChIInChI=1S/C46H25Br/c47-41-23-22-31-33-19-21-35-38-25-40-39(24-37(38)34-20-18-32(45(33)46(34)35)30-16-9-17-36(41)44(30)31)42(26-10-3-1-4-11-26)28-14-7-8-15-29(28)43(40)27-12-5-2-6-13-27/h1-25H
InChIKeyUFXCEERFXZUFJN-UHFFFAOYSA-N
MW657.61 g/mol
LogP13.79
Rot. Bonds2

About 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene

23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene (PubChem CID 89417310) has the molecular formula C46H25Br and a molecular weight of 657.61 g/mol. Its IUPAC name is 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene.

Molecular Properties

Compound Name23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
PubChem CID89417310
Molecular FormulaC46H25Br
Molecular Weight657.61 g/mol
Exact Mass656.11
IUPAC Name23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
SMILESBrc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4
InChIInChI=1S/C46H25Br/c47-41-23-22-31-33-19-21-35-38-25-40-39(24-37(38)34-20-18-32(45(33)46(34)35)30-16-9-17-36(41)44(30)31)42(26-10-3-1-4-11-26)28-14-7-8-15-29(28)43(40)27-12-5-2-6-13-27/h1-25H
InChIKeyUFXCEERFXZUFJN-UHFFFAOYSA-N
XLogP13.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene with MolForge

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Related Compounds

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CID 58820779
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride
CID 158152725
7,27-diphenyl-14,34-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;7,34-diphenyl-14,27-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;9,31-diphenyl-16,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene;9,38-diphenyl-16,31-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42(46),43,47-tetracosaene
CID 159661880
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
CID 71071926
3,10-dibromo-1,7-bis(2-phenylphenyl)perylene
CID 155342209
3,10-dibromo-7-(2,5-diphenylphenyl)-1-phenylperylene
CID 155342358
3,10-dibromoperylene
CID 11090875
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969
16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene
CID 21022521
3,10-dibromo-6-(2,5-diphenylphenyl)-1-phenylperylene
CID 164940170
11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene
CID 88948259
8-fluoro-5,5-dimethyl-25,32-diphenylundecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene
CID 89417293

Frequently Asked Questions

What is the IUPAC name of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene?
The IUPAC name of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene (CID 89417310) is 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene.
What is the SMILES notation for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene?
The canonical SMILES for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene is Brc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4.
What is the InChIKey of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene?
The InChIKey is UFXCEERFXZUFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25Br/c47-41-23-22-31-33-19-21-35-38-25-40-39(24-37(38)34-20-18-32(45(33)46(34)35)30-16-9-17-36(41)44(30)31)42(26-10-3-1-4-11-26)28-14-7-8-15-29(28)43(40)27-12-5-2-6-13-27/h1-25H.
What are the key properties of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene?
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene has a molecular weight of 657.61 g/mol, XLogP of 13.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene is sourced from PubChem (CID 89417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).