9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene

C46H28 — CID 58738515

IUPAC9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4cccc5c(-c6ccccc6)cc6c(-c7ccccc7)c7cccc2c7c3c6c54)cc1
InChIInChI=1S/C46H28/c1-5-15-29(16-6-1)37-27-39-41(31-19-9-3-10-20-31)36-26-14-24-34-38(30-17-7-2-8-18-30)28-40-42(32-21-11-4-12-22-32)35-25-13-23-33(37)43(35)45(39)46(40)44(34)36/h1-28H
InChIKeyOTHPSAGGCAAOKN-UHFFFAOYSA-N
MW580.73 g/mol
LogP13.00
Rot. Bonds4

About 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene

9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene (PubChem CID 58738515) has the molecular formula C46H28 and a molecular weight of 580.73 g/mol. Its IUPAC name is 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene.

Molecular Properties

Compound Name9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
PubChem CID58738515
Molecular FormulaC46H28
Molecular Weight580.73 g/mol
Exact Mass580.22
IUPAC Name9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4cccc5c(-c6ccccc6)cc6c(-c7ccccc7)c7cccc2c7c3c6c54)cc1
InChIInChI=1S/C46H28/c1-5-15-29(16-6-1)37-27-39-41(31-19-9-3-10-20-31)36-26-14-24-34-38(30-17-7-2-8-18-30)28-40-42(32-21-11-4-12-22-32)35-25-13-23-33(37)43(35)45(39)46(40)44(34)36/h1-28H
InChIKeyOTHPSAGGCAAOKN-UHFFFAOYSA-N
XLogP13.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 513.00
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 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene with MolForge

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Related Compounds

benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
9-(2-phenylphenyl)-20-(4-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 59642746
16,30-diphenyloctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21,23,25(29),26,28(30)-pentadecaene
CID 86210878
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
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine
CID 58738519
14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
CID 140707300
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
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
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
9,24-diphenylheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642846

Frequently Asked Questions

What is the IUPAC name of 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene?
The IUPAC name of 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene (CID 58738515) is 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene.
What is the SMILES notation for 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene?
The canonical SMILES for 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene is c1ccc(-c2cc3c(-c4ccccc4)c4cccc5c(-c6ccccc6)cc6c(-c7ccccc7)c7cccc2c7c3c6c54)cc1.
What is the InChIKey of 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene?
The InChIKey is OTHPSAGGCAAOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28/c1-5-15-29(16-6-1)37-27-39-41(31-19-9-3-10-20-31)36-26-14-24-34-38(30-17-7-2-8-18-30)28-40-42(32-21-11-4-12-22-32)35-25-13-23-33(37)43(35)45(39)46(40)44(34)36/h1-28H.
What are the key properties of 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene?
9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene has a molecular weight of 580.73 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene is sourced from PubChem (CID 58738515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).