7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene

C66H42 — CID 139812806

IUPAC7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
SMILESc1ccc(-c2ccc(-c3cccc4c3ccc3c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c34)cc2)cc1
InChIInChI=1S/C66H42/c1-4-13-43(14-5-1)46-25-31-49(32-26-46)52-19-10-22-58-55(52)37-40-61-64(58)62-41-38-56-53(50-33-27-47(28-34-50)44-15-6-2-7-16-44)21-12-24-60(56)66(62)63-42-39-57-54(20-11-23-59(57)65(61)63)51-35-29-48(30-36-51)45-17-8-3-9-18-45/h1-42H
InChIKeyDVAGIKBHLWEUAQ-UHFFFAOYSA-N
MW835.06 g/mol
LogP18.61
Rot. Bonds6

About 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene

7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene (PubChem CID 139812806) has the molecular formula C66H42 and a molecular weight of 835.06 g/mol. Its IUPAC name is 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene.

Molecular Properties

Compound Name7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
PubChem CID139812806
Molecular FormulaC66H42
Molecular Weight835.06 g/mol
Exact Mass834.33
IUPAC Name7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
SMILESc1ccc(-c2ccc(-c3cccc4c3ccc3c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c34)cc2)cc1
InChIInChI=1S/C66H42/c1-4-13-43(14-5-1)46-25-31-49(32-26-46)52-19-10-22-58-55(52)37-40-61-64(58)62-41-38-56-53(50-33-27-47(28-34-50)44-15-6-2-7-16-44)21-12-24-60(56)66(62)63-42-39-57-54(20-11-23-59(57)65(61)63)51-35-29-48(30-36-51)45-17-8-3-9-18-45/h1-42H
InChIKeyDVAGIKBHLWEUAQ-UHFFFAOYSA-N
XLogP18.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene with MolForge

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Related Compounds

8-(3,5-diphenylphenyl)-19-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene
CID 59642845
19-phenyl-8-(4-phenylnaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene
CID 59642391
6-methyl-21-phenylnonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3(34),4,6,8,10,12(33),13,15,17(31),18,20,22,24,26(32),27,29-heptadecaene
CID 147672921
6,13-diphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 168812651
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
3-(2-phenylphenyl)perylene
CID 174610298
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332316
6,13,16-triphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 123300360
2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
5,8-bis(4-phenylphenyl)benzo[c]phenanthrene
CID 58526355
8-(3,5-diphenylphenyl)-3-phenyl-15-(2-phenylphenyl)octacyclo[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 58068343

Frequently Asked Questions

What is the IUPAC name of 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene?
The IUPAC name of 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene (CID 139812806) is 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene.
What is the SMILES notation for 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene?
The canonical SMILES for 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene is c1ccc(-c2ccc(-c3cccc4c3ccc3c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c4c4ccc5c(-c6ccc(-c7ccccc7)cc6)cccc5c34)cc2)cc1.
What is the InChIKey of 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene?
The InChIKey is DVAGIKBHLWEUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42/c1-4-13-43(14-5-1)46-25-31-49(32-26-46)52-19-10-22-58-55(52)37-40-61-64(58)62-41-38-56-53(50-33-27-47(28-34-50)44-15-6-2-7-16-44)21-12-24-60(56)66(62)63-42-39-57-54(20-11-23-59(57)65(61)63)51-35-29-48(30-36-51)45-17-8-3-9-18-45/h1-42H.
What are the key properties of 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene?
7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene has a molecular weight of 835.06 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene is sourced from PubChem (CID 139812806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).