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

C78H48 — CID 140722746

IUPAC3,6,7,10,17,20,21,24-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
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2-c2ccccc2)-c2ccc3c5c(ccc-4c25)-c2c-3c(-c3ccccc3)c3cc(-c4ccccc4)c(-c4ccccc4)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C78H48/c1-9-25-49(26-10-1)61-45-65-66(46-62(61)50-27-11-2-12-28-50)70(54-35-19-6-20-36-54)76-58-43-44-60-74-59(42-41-57(73(58)74)75(76)69(65)53-33-17-5-18-34-53)77-71(55-37-21-7-22-38-55)67-47-63(51-29-13-3-14-30-51)64(52-31-15-4-16-32-52)48-68(67)72(78(60)77)56-39-23-8-24-40-56/h1-48H
InChIKeyDIPCXAGMBCTELH-UHFFFAOYSA-N
MW985.24 g/mol
LogP21.78
Rot. Bonds8

About 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

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 (PubChem CID 140722746) has the molecular formula C78H48 and a molecular weight of 985.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6,7,10,17,20,21,24-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
PubChem CID140722746
Molecular FormulaC78H48
Molecular Weight985.24 g/mol
Exact Mass984.38
IUPAC Name3,6,7,10,17,20,21,24-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
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2-c2ccccc2)-c2ccc3c5c(ccc-4c25)-c2c-3c(-c3ccccc3)c3cc(-c4ccccc4)c(-c4ccccc4)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C78H48/c1-9-25-49(26-10-1)61-45-65-66(46-62(61)50-27-11-2-12-28-50)70(54-35-19-6-20-36-54)76-58-43-44-60-74-59(42-41-57(73(58)74)75(76)69(65)53-33-17-5-18-34-53)77-71(55-37-21-7-22-38-55)67-47-63(51-29-13-3-14-30-51)64(52-31-15-4-16-32-52)48-68(67)72(78(60)77)56-39-23-8-24-40-56/h1-48H
InChIKeyDIPCXAGMBCTELH-UHFFFAOYSA-N
XLogP21.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.24
LogP ≤ 521.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
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
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
7,10,14,25,28,32-hexakis-phenylundecacyclo[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(13),9,11,14,17,20,22,24,26(31),27,29,32,34(38),35-icosaene;7,10,14,25,29,32-hexakis-phenylundecacyclo[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(13),9,11,14,17,20(37),21,23(38),24,26(31),27,29,32,34-icosaene;7,14,25,32-tetranaphthalen-2-yl-10,11,28,29-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 160833815
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
ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol
CID 143739698
3,10-dinaphthalen-2-yl-6,7-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642479
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
3,14-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123433065
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2-c2ccccc2)-c2ccc3c5c(ccc-4c25)-c2c-3c(-c3ccccc3)c3cc(-c4ccccc4)c(-c4ccccc4)cc3c2-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is DIPCXAGMBCTELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48/c1-9-25-49(26-10-1)61-45-65-66(46-62(61)50-27-11-2-12-28-50)70(54-35-19-6-20-36-54)76-58-43-44-60-74-59(42-41-57(73(58)74)75(76)69(65)53-33-17-5-18-34-53)77-71(55-37-21-7-22-38-55)67-47-63(51-29-13-3-14-30-51)64(52-31-15-4-16-32-52)48-68(67)72(78(60)77)56-39-23-8-24-40-56/h1-48H.
What are the key properties of 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?
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 has a molecular weight of 985.24 g/mol, XLogP of 21.78, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140722746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).