tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene

C50H30 — CID 23399582

IUPACtridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
SMILESc1ccc2cc3c(cc2c1)C1c2cc4c(cc2C3c2cc3ccccc3cc21)C1c2cc3ccccc3cc2C4c2cc3ccccc3cc21
InChIInChI=1S/C50H30/c1-2-10-28-18-36-35(17-27(28)9-1)47-37-19-29-11-3-4-12-30(29)20-38(37)48(36)44-26-46-45(25-43(44)47)49-39-21-31-13-5-7-15-33(31)23-41(39)50(46)42-24-34-16-8-6-14-32(34)22-40(42)49/h1-26,47-50H
InChIKeyPREBEHGPWXXHIF-UHFFFAOYSA-N
MW630.79 g/mol
LogP12.27
Rot. Bonds

About tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene

tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene (PubChem CID 23399582) has the molecular formula C50H30 and a molecular weight of 630.79 g/mol. Its IUPAC name is tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene.

Molecular Properties

Compound Nametridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
PubChem CID23399582
Molecular FormulaC50H30
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Nametridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
SMILESc1ccc2cc3c(cc2c1)C1c2cc4c(cc2C3c2cc3ccccc3cc21)C1c2cc3ccccc3cc2C4c2cc3ccccc3cc21
InChIInChI=1S/C50H30/c1-2-10-28-18-36-35(17-27(28)9-1)47-37-19-29-11-3-4-12-30(29)20-38(37)48(36)44-26-46-45(25-43(44)47)49-39-21-31-13-5-7-15-33(31)23-41(39)50(46)42-24-34-16-8-6-14-32(34)22-40(42)49/h1-26,47-50H
InChIKeyPREBEHGPWXXHIF-UHFFFAOYSA-N
XLogP12.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene with MolForge

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Related Compounds

15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
CID 154606120
17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
CID 58855036
23-oxahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaen-24-one
CID 70790467
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
anthracene;vanadium
CID 173418141
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
CID 158474185
CID 158474185
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
CID 58625358
anthracene;2-methylpropane
CID 142471530
anthracene;benzene;naphthalene
CID 142706236
sodium;anthracene;hydride
CID 173035649

Frequently Asked Questions

What is the IUPAC name of tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene?
The IUPAC name of tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene (CID 23399582) is tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene.
What is the SMILES notation for tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene?
The canonical SMILES for tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene is c1ccc2cc3c(cc2c1)C1c2cc4c(cc2C3c2cc3ccccc3cc21)C1c2cc3ccccc3cc2C4c2cc3ccccc3cc21.
What is the InChIKey of tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene?
The InChIKey is PREBEHGPWXXHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30/c1-2-10-28-18-36-35(17-27(28)9-1)47-37-19-29-11-3-4-12-30(29)20-38(37)48(36)44-26-46-45(25-43(44)47)49-39-21-31-13-5-7-15-33(31)23-41(39)50(46)42-24-34-16-8-6-14-32(34)22-40(42)49/h1-26,47-50H.
What are the key properties of tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene?
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene has a molecular weight of 630.79 g/mol, XLogP of 12.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene is sourced from PubChem (CID 23399582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).