3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene

C76H58 — CID 123503863

IUPAC3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene
SMILESCC(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)C)cc(C(C)C)c3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2cc(-c3ccccc3)ccc2-9)c54)cc(C(C)C)c1
InChIInChI=1S/C76H58/c1-39(2)45-31-46(40(3)4)34-49(33-45)67-66-38-65-52-18-13-12-17-51(52)54-19-14-20-61(69(54)65)74(66)68(50-35-47(41(5)6)32-48(36-50)42(7)8)76-63-30-28-59-56-24-23-55-53-22-21-44(43-15-10-9-11-16-43)37-64(53)60-26-25-57(71(56)70(55)60)58-27-29-62(75(67)76)73(63)72(58)59/h9-42H,1-8H3
InChIKeyNSNNQCBEWVRBKR-UHFFFAOYSA-N
MW971.30 g/mol
LogP22.67
Rot. Bonds7

About 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene

3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene (PubChem CID 123503863) has the molecular formula C76H58 and a molecular weight of 971.30 g/mol. Its IUPAC name is 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene.

Molecular Properties

Compound Name3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene
PubChem CID123503863
Molecular FormulaC76H58
Molecular Weight971.30 g/mol
Exact Mass970.45
IUPAC Name3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene
SMILESCC(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)C)cc(C(C)C)c3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2cc(-c3ccccc3)ccc2-9)c54)cc(C(C)C)c1
InChIInChI=1S/C76H58/c1-39(2)45-31-46(40(3)4)34-49(33-45)67-66-38-65-52-18-13-12-17-51(52)54-19-14-20-61(69(54)65)74(66)68(50-35-47(41(5)6)32-48(36-50)42(7)8)76-63-30-28-59-56-24-23-55-53-22-21-44(43-15-10-9-11-16-43)37-64(53)60-26-25-57(71(56)70(55)60)58-27-29-62(75(67)76)73(63)72(58)59/h9-42H,1-8H3
InChIKeyNSNNQCBEWVRBKR-UHFFFAOYSA-N
XLogP22.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.30
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene with MolForge

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Related Compounds

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-bis[3,5-di(propan-2-yl)phenyl]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-pentadecaene
CID 59546769
32-fluoro-3,19-diphenyltridecacyclo[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(34),30,32,35,37,39,44-tricosaene
CID 88859556
10,32-bis[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 140785308
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
3,15-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
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-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
2-(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)-8-phenyldibenzothiophene
CID 164944459
6,9,20,23-tetraphenyl-13-propan-2-yloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 58309481
3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 123518961
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

Frequently Asked Questions

What is the IUPAC name of 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene?
The IUPAC name of 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene (CID 123503863) is 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene.
What is the SMILES notation for 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene?
The canonical SMILES for 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene is CC(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)C)cc(C(C)C)c3)c3c6ccc7c8ccc9c%10c(ccc(c%11ccc(c23)c6c%117)c%108)-c2cc(-c3ccccc3)ccc2-9)c54)cc(C(C)C)c1.
What is the InChIKey of 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene?
The InChIKey is NSNNQCBEWVRBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58/c1-39(2)45-31-46(40(3)4)34-49(33-45)67-66-38-65-52-18-13-12-17-51(52)54-19-14-20-61(69(54)65)74(66)68(50-35-47(41(5)6)32-48(36-50)42(7)8)76-63-30-28-59-56-24-23-55-53-22-21-44(43-15-10-9-11-16-43)37-64(53)60-26-25-57(71(56)70(55)60)58-27-29-62(75(67)76)73(63)72(58)59/h9-42H,1-8H3.
What are the key properties of 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene?
3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene has a molecular weight of 971.30 g/mol, XLogP of 22.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis[3,5-di(propan-2-yl)phenyl]-31-phenyltridecacyclo[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(45),26(38),27(35),28(44),29(34),30,32,36,39-tricosaene is sourced from PubChem (CID 123503863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).