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

C49H25NO — CID 155283415

IUPAC3,19-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
SMILESN#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2c1
InChIInChI=1S/C49H25NO/c50-26-27-21-22-41-36(23-27)38-25-40-45-34(19-10-20-35(45)49(38)51-41)47-42(28-11-3-1-4-12-28)39-24-37-31-16-8-7-15-30(31)32-17-9-18-33(44(32)37)46(39)43(48(40)47)29-13-5-2-6-14-29/h1-25H
InChIKeyJDOKXRGKLBFOBA-UHFFFAOYSA-N
MW643.75 g/mol
LogP13.74
Rot. Bonds2

About 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

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 (PubChem CID 155283415) has the molecular formula C49H25NO and a molecular weight of 643.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,19-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
PubChem CID155283415
Molecular FormulaC49H25NO
Molecular Weight643.75 g/mol
Exact Mass643.19
IUPAC Name3,19-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
SMILESN#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2c1
InChIInChI=1S/C49H25NO/c50-26-27-21-22-41-36(23-27)38-25-40-45-34(19-10-20-35(45)49(38)51-41)47-42(28-11-3-1-4-12-28)39-24-37-31-16-8-7-15-30(31)32-17-9-18-33(44(32)37)46(39)43(48(40)47)29-13-5-2-6-14-29/h1-25H
InChIKeyJDOKXRGKLBFOBA-UHFFFAOYSA-N
XLogP13.74
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-[3-(3,15-diphenyl-10-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-pentadecaenyl)phenyl]benzonitrile
CID 89257440
3,19,24-triphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25(30),26,28,32(36),33-octadecaene-27-carbonitrile
CID 139384870
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
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
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
2-[(3,15-diphenyl-8-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-pentadecaenyl)methylidene]propanedinitrile
CID 134511684
3-[15-(3-isocyanophenyl)-3-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(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
CID 156680894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2oc3c(cc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2c1.
What is the InChIKey of 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?
The InChIKey is JDOKXRGKLBFOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25NO/c50-26-27-21-22-41-36(23-27)38-25-40-45-34(19-10-20-35(45)49(38)51-41)47-42(28-11-3-1-4-12-28)39-24-37-31-16-8-7-15-30(31)32-17-9-18-33(44(32)37)46(39)43(48(40)47)29-13-5-2-6-14-29/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 643.75 g/mol, XLogP of 13.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155283415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).