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

C44H26 — CID 123300360

IUPAC6,13,16-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
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4c5cccc6c(-c7ccccc7)ccc(c65)c4c4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C44H26/c1-4-13-27(14-5-1)30-25-37-32-19-10-11-20-34(32)42-41(37)38(26-30)39(29-17-8-3-9-18-29)43-35-22-12-21-33-31(28-15-6-2-7-16-28)23-24-36(40(33)35)44(42)43/h1-26H
InChIKeyOTVDQFVMLRZEOA-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.48
Rot. Bonds3

About 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

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 (PubChem CID 123300360) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13,16-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
PubChem CID123300360
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name6,13,16-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
SMILESc1ccc(-c2cc3c(-c4ccccc4)c4c5cccc6c(-c7ccccc7)ccc(c65)c4c4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C44H26/c1-4-13-27(14-5-1)30-25-37-32-19-10-11-20-34(32)42-41(37)38(26-30)39(29-17-8-3-9-18-29)43-35-22-12-21-33-31(28-15-6-2-7-16-28)23-24-36(40(33)35)44(42)43/h1-26H
InChIKeyOTVDQFVMLRZEOA-UHFFFAOYSA-N
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

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
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
10-(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),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 176760214
8-(6,8-diphenylnaphthalen-2-yl)-3,15-diphenyloctacyclo[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 164944567
8-(2,6-diphenylphenyl)-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaene
CID 123422709
16-chloro-6-(16-chloro-13-phenyl-8-heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaenyl)-13-phenylheptacyclo[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;6-(13,16-diphenyl-8-heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaenyl)-13,16-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;methane;phenylboronic acid;16,19,39,42-tetraphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30(49),31,33,35,37,39,41,43,45,47,51-hexacosaene
CID 159923100
2-phenyl-19-(8-phenylnaphthalen-2-yl)hexacyclo[11.9.1.114,18.03,8.09,23.022,24]tetracosa-1,3,5,7,9(23),10,12,14(24),15,17,19,21-dodecaene
CID 59642436
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
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
3,15-diphenyl-10-(6-phenylnaphthalen-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 153419758
2-(13-phenyl-6-pyridin-2-yl-16-heptacyclo[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-tridecaenyl)pyridine
CID 68642568
3,10,15,20,23-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c(-c4ccccc4)c4c5cccc6c(-c7ccccc7)ccc(c65)c4c4c5ccccc5c(c2)c34)cc1.
What is the InChIKey of 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?
The InChIKey is OTVDQFVMLRZEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-4-13-27(14-5-1)30-25-37-32-19-10-11-20-34(32)42-41(37)38(26-30)39(29-17-8-3-9-18-29)43-35-22-12-21-33-31(28-15-6-2-7-16-28)23-24-36(40(33)35)44(42)43/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 554.69 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).