7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

C64H40 — CID 58454174

IUPAC7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c1c-3cc1c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C64H40/c1-37-16-13-17-38(2)58(37)41-30-31-51-56(34-41)60(40-20-7-4-8-21-40)63-52-29-15-28-49-55-35-53(46-32-33-50-43-23-10-9-22-42(43)47-26-14-27-48(46)61(47)50)44-24-11-12-25-45(44)54(55)36-57(62(49)52)64(63)59(51)39-18-5-3-6-19-39/h3-36H,1-2H3
InChIKeyKPMMDADDVSLZBC-UHFFFAOYSA-N
MW809.02 g/mol
LogP18.03
Rot. Bonds4

About 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 58454174) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID58454174
Molecular FormulaC64H40
Molecular Weight809.02 g/mol
Exact Mass808.31
IUPAC Name7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c1c-3cc1c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C64H40/c1-37-16-13-17-38(2)58(37)41-30-31-51-56(34-41)60(40-20-7-4-8-21-40)63-52-29-15-28-49-55-35-53(46-32-33-50-43-23-10-9-22-42(43)47-26-14-27-48(46)61(47)50)44-24-11-12-25-45(44)54(55)36-57(62(49)52)64(63)59(51)39-18-5-3-6-19-39/h3-36H,1-2H3
InChIKeyKPMMDADDVSLZBC-UHFFFAOYSA-N
XLogP18.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
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
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
8,22-bis(9,10-dimethyl-7,12-diphenylbenzo[k]fluoranthen-3-yl)-3,15-bis(4-methylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene
CID 163825678
19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
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
19-phenanthren-9-yl-15,22-bis(3-phenylphenyl)hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309751
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (CID 58454174) is 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is Cc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c1c-3cc1c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21.
What is the InChIKey of 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is KPMMDADDVSLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40/c1-37-16-13-17-38(2)58(37)41-30-31-51-56(34-41)60(40-20-7-4-8-21-40)63-52-29-15-28-49-55-35-53(46-32-33-50-43-23-10-9-22-42(43)47-26-14-27-48(46)61(47)50)44-24-11-12-25-45(44)54(55)36-57(62(49)52)64(63)59(51)39-18-5-3-6-19-39/h3-36H,1-2H3.
What are the key properties of 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 809.02 g/mol, XLogP of 18.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-19-fluoranthen-3-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 58454174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).