3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

C66H40 — CID 140722791

IUPAC3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C66H40/c1-7-21-41(22-8-1)47-35-36-48(42-23-9-2-10-24-42)62-58(46-31-17-6-18-32-46)66-54-40-38-52-59-51(37-39-53(60(54)59)65(66)57(61(47)62)45-29-15-5-16-30-45)63-55(43-25-11-3-12-26-43)49-33-19-20-34-50(49)56(64(52)63)44-27-13-4-14-28-44/h1-40H
InChIKeyCCVCDUMOTVHGMU-UHFFFAOYSA-N
MW833.05 g/mol
LogP18.44
Rot. Bonds6

About 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (PubChem CID 140722791) has the molecular formula C66H40 and a molecular weight of 833.05 g/mol. Its IUPAC name is 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.

Molecular Properties

Compound Name3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
PubChem CID140722791
Molecular FormulaC66H40
Molecular Weight833.05 g/mol
Exact Mass832.31
IUPAC Name3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C66H40/c1-7-21-41(22-8-1)47-35-36-48(42-23-9-2-10-24-42)62-58(46-31-17-6-18-32-46)66-54-40-38-52-59-51(37-39-53(60(54)59)65(66)57(61(47)62)45-29-15-5-16-30-45)63-55(43-25-11-3-12-26-43)49-33-19-20-34-50(49)56(64(52)63)44-27-13-4-14-28-44/h1-40H
InChIKeyCCVCDUMOTVHGMU-UHFFFAOYSA-N
XLogP18.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene with MolForge

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Related Compounds

3,5,8,10,17-pentakis-phenyl-24-(2-phenylphenyl)octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 140722698
3,6,7,10,17,20,21,24-octakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 140722746
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
7,25-bis(2-phenylphenyl)-14,32-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,32-bis(2-phenylphenyl)-14,25-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene
CID 158269561
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3,6,10,17,20,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18(23),19,21,24,26(30),27-pentadecaene
CID 140722752
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
5,14,16,21-tetraphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18(29),19,21,23,25-pentadecaene
CID 59642470
4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline
CID 58731426
7,36-diphenyl-14,25-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
CID 59642874
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269
3-(4-ethenylphenyl)-4-naphthalen-1-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58731422

Frequently Asked Questions

What is the IUPAC name of 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The IUPAC name of 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (CID 140722791) is 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.
What is the SMILES notation for 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The canonical SMILES for 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3c(-c4ccccc4)ccc(-c4ccccc4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The InChIKey is CCVCDUMOTVHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40/c1-7-21-41(22-8-1)47-35-36-48(42-23-9-2-10-24-42)62-58(46-31-17-6-18-32-46)66-54-40-38-52-59-51(37-39-53(60(54)59)65(66)57(61(47)62)45-29-15-5-16-30-45)63-55(43-25-11-3-12-26-43)49-33-19-20-34-50(49)56(64(52)63)44-27-13-4-14-28-44/h1-40H.
What are the key properties of 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene has a molecular weight of 833.05 g/mol, XLogP of 18.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is sourced from PubChem (CID 140722791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).