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)-undecaene

C88H48 — CID 172997689

IUPAChexacyclo[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
SMILESc1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54
InChIInChI=1S/4C22H12/c4*1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h4*1-12H
InChIKeyBOYIJXBZOMQMQN-UHFFFAOYSA-N
MW1105.35 g/mol
LogP25.31
Rot. Bonds

About 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)-undecaene

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)-undecaene (PubChem CID 172997689) has the molecular formula C88H48 and a molecular weight of 1105.35 g/mol. Its IUPAC name is 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)-undecaene.

Molecular Properties

Compound Namehexacyclo[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 CID172997689
Molecular FormulaC88H48
Molecular Weight1105.35 g/mol
Exact Mass1104.38
IUPAC Namehexacyclo[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
SMILESc1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54
InChIInChI=1S/4C22H12/c4*1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h4*1-12H
InChIKeyBOYIJXBZOMQMQN-UHFFFAOYSA-N
XLogP25.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.35
LogP ≤ 525.31
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'}

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Related Compounds

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heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
decacyclo[15.15.1.16,30.02,15.03,12.04,31.05,10.021,33.023,32.024,29]tetratriaconta-1(33),2(15),3(12),4,6,8,10,13,16,18,20,22,24,26,28,30(34),31-heptadecaene
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anthracene;benzene;ethane;naphthalene;pyrene
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2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
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(2S,4R)-3-oxahexacyclo[13.3.1.02,4.05,18.08,17.011,16]nonadeca-1(19),5(18),6,8(17),9,11(16),12,14-octaene
CID 24848491

Frequently Asked Questions

What is the IUPAC name of 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)-undecaene?
The IUPAC name of 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)-undecaene (CID 172997689) is 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)-undecaene.
What is the SMILES notation for 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)-undecaene?
The canonical SMILES for 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)-undecaene is c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54.
What is the InChIKey of 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)-undecaene?
The InChIKey is BOYIJXBZOMQMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H12/c4*1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h4*1-12H.
What are the key properties of 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)-undecaene?
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)-undecaene has a molecular weight of 1105.35 g/mol, XLogP of 25.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-undecaene is sourced from PubChem (CID 172997689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).