26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene

C50H26O — CID 167619364

IUPAC26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene
SMILESC#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2c1
InChIInChI=1S/C50H26O/c1-2-28-23-24-42-37(25-28)39-27-41-46-35(21-12-22-36(46)50(39)51-42)48-44(30-15-7-4-8-16-30)47-34-20-11-19-33-31-17-9-10-18-32(31)38(45(33)34)26-40(47)43(49(41)48)29-13-5-3-6-14-29/h1,3-27H
InChIKeySOSFTQDIAINKJC-UHFFFAOYSA-N
MW642.76 g/mol
LogP13.85
Rot. Bonds2

About 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene

26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene (PubChem CID 167619364) has the molecular formula C50H26O and a molecular weight of 642.76 g/mol. Its IUPAC name is 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene.

Molecular Properties

Compound Name26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene
PubChem CID167619364
Molecular FormulaC50H26O
Molecular Weight642.76 g/mol
Exact Mass642.20
IUPAC Name26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene
SMILESC#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2c1
InChIInChI=1S/C50H26O/c1-2-28-23-24-42-37(25-28)39-27-41-46-35(21-12-22-36(46)50(39)51-42)48-44(30-15-7-4-8-16-30)47-34-20-11-19-33-31-17-9-10-18-32(31)38(45(33)34)26-40(47)43(49(41)48)29-13-5-3-6-14-29/h1,3-27H
InChIKeySOSFTQDIAINKJC-UHFFFAOYSA-N
XLogP13.85
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene with MolForge

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Related Compounds

3,19-diphenyl-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28(33),29,31-octadecaene-31-carbonitrile
CID 155283415
3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene
CID 163417610
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
3,7,15-triphenyloctacyclo[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 58068171
3,19,29-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123525699
3,19,28-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123320260
3,19-diphenyl-33-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.027,32.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23,25(36),26(34),27,29,31-octadecaene
CID 137383590
N,N,3,15-tetraphenyloctacyclo[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-pentadecaen-10-amine
CID 58068321
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
19,42-diphenylpentadecacyclo[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(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene-16-carbonitrile
CID 146537860
4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
CID 155283408
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210

Frequently Asked Questions

What is the IUPAC name of 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene?
The IUPAC name of 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene (CID 167619364) is 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene.
What is the SMILES notation for 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene?
The canonical SMILES for 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene is C#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2c1.
What is the InChIKey of 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene?
The InChIKey is SOSFTQDIAINKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26O/c1-2-28-23-24-42-37(25-28)39-27-41-46-35(21-12-22-36(46)50(39)51-42)48-44(30-15-7-4-8-16-30)47-34-20-11-19-33-31-17-9-10-18-32(31)38(45(33)34)26-40(47)43(49(41)48)29-13-5-3-6-14-29/h1,3-27H.
What are the key properties of 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene?
26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene has a molecular weight of 642.76 g/mol, XLogP of 13.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 26-ethynyl-3,19-diphenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24(29),25,27,32,34-octadecaene is sourced from PubChem (CID 167619364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).