3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene

C42H24 — CID 22639653

IUPAC3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
SMILESc1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5cccc6cccc(c23)c65)c2cccc3cccc4c32)cc1
InChIInChI=1S/C42H24/c1-3-11-27(12-4-1)39-35-23-33-29-19-7-15-25-16-8-20-30(37(25)29)34(33)24-36(35)40(28-13-5-2-6-14-28)42-32-22-10-18-26-17-9-21-31(38(26)32)41(39)42/h1-24H
InChIKeyUMYLKIIQJBJYOW-UHFFFAOYSA-N
MW528.65 g/mol
LogP11.97
Rot. Bonds2

About 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene

3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene (PubChem CID 22639653) has the molecular formula C42H24 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
PubChem CID22639653
Molecular FormulaC42H24
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Name3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
SMILESc1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5cccc6cccc(c23)c65)c2cccc3cccc4c32)cc1
InChIInChI=1S/C42H24/c1-3-11-27(12-4-1)39-35-23-33-29-19-7-15-25-16-8-20-30(37(25)29)34(33)24-36(35)40(28-13-5-2-6-14-28)42-32-22-10-18-26-17-9-21-31(38(26)32)41(39)42/h1-24H
InChIKeyUMYLKIIQJBJYOW-UHFFFAOYSA-N
XLogP11.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene with MolForge

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Related Compounds

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
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
CID 102085627
CID 102085627
8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385
5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
CID 123588268
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
3,19-bis(2-phenylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 140785297
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;3,11,15-triphenyloctacyclo[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;3,15,21-triphenyloctacyclo[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(24),20,22,25(29),26-pentadecaene
CID 159009907
3-tert-butyl-15-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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546785
7,11,12,13,14,18,29,33,34,35,36,40,51,55,56,57,58,62-octadecakis-phenylnonadecacyclo[44.20.4.42,23.424,45.06,19.08,17.010,15.028,41.030,39.032,37.049,69.050,63.052,61.054,59.064,68.05,77.020,76.027,73.042,72]octaheptaconta-1(67),2(78),3,5(77),6,8,10(15),11,13,16,18,20(76),21,23(75),24(74),25,27(73),28,30,32(37),33,35,38,40,42(72),43,45(71),46(70),47,49(69),50,52,54(59),55,57,60,62,64(68),65-nonatriacontaene
CID 175687169

Frequently Asked Questions

What is the IUPAC name of 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene?
The IUPAC name of 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene (CID 22639653) is 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene.
What is the SMILES notation for 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene?
The canonical SMILES for 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene is c1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5cccc6cccc(c23)c65)c2cccc3cccc4c32)cc1.
What is the InChIKey of 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene?
The InChIKey is UMYLKIIQJBJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24/c1-3-11-27(12-4-1)39-35-23-33-29-19-7-15-25-16-8-20-30(37(25)29)34(33)24-36(35)40(28-13-5-2-6-14-28)42-32-22-10-18-26-17-9-21-31(38(26)32)41(39)42/h1-24H.
What are the key properties of 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene?
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene has a molecular weight of 528.65 g/mol, XLogP of 11.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 22639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).