9,13-ditert-butyl-5,17-diphenylnonacyclo[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

C54H42 — CID 58470908

IUPAC9,13-ditert-butyl-5,17-diphenylnonacyclo[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
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c(c1)c23)c1cccc2c3ccccc3cc6c21
InChIInChI=1S/C54H42/c1-53(2,3)35-24-34-25-36(54(4,5)6)28-46-47(34)45(27-35)51-48(31-16-9-7-10-17-31)43-29-40-39-23-15-22-38-37-21-14-13-20-33(37)26-42(50(38)39)41(40)30-44(43)49(52(46)51)32-18-11-8-12-19-32/h7-30H,1-6H3
InChIKeyVGMAYBIVPWHOSP-UHFFFAOYSA-N
MW690.93 g/mol
LogP15.72
Rot. Bonds2

About 9,13-ditert-butyl-5,17-diphenylnonacyclo[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

9,13-ditert-butyl-5,17-diphenylnonacyclo[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 (PubChem CID 58470908) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 9,13-ditert-butyl-5,17-diphenylnonacyclo[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.

Molecular Properties

Compound Name9,13-ditert-butyl-5,17-diphenylnonacyclo[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
PubChem CID58470908
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name9,13-ditert-butyl-5,17-diphenylnonacyclo[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
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c(c1)c23)c1cccc2c3ccccc3cc6c21
InChIInChI=1S/C54H42/c1-53(2,3)35-24-34-25-36(54(4,5)6)28-46-47(34)45(27-35)51-48(31-16-9-7-10-17-31)43-29-40-39-23-15-22-38-37-21-14-13-20-33(37)26-42(50(38)39)41(40)30-44(43)49(52(46)51)32-18-11-8-12-19-32/h7-30H,1-6H3
InChIKeyVGMAYBIVPWHOSP-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,13-ditert-butyl-5,17-diphenylnonacyclo[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497
14,29,44-tritert-butyltridecacyclo[32.11.1.14,12.119,27.02,33.03,17.06,11.018,32.021,26.036,41.042,46.016,48.031,47]octatetraconta-1(45),2,4,6,8,10,12(48),13,15,17,19,21,23,25,27(47),28,30,32,34,36,38,40,42(46),43-tetracosaene
CID 132518134
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-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
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
3-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642464
22-(3,7-ditert-butylnaphthalen-1-yl)-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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068265
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
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(24),20,22,25(29),26-pentadecaene
CID 58068197
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 123568689
31-tert-butyl-3,19-bis(2-methylphenyl)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(34),30,32,36,39(43),40-tricosaene;9,13-ditert-butyl-3,19-bis(2-methylphenyl)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(41),2,4(18),5,7,9,11,13,15(46),16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene;3,5,17,19-tetraphenyltridecacyclo[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),2,4,6(16),7,9,11(46),12,14,17,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene;9,13,31-tritert-butyl-3,19-di(propan-2-yl)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(46),8,10,12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 158865752

Frequently Asked Questions

What is the IUPAC name of 9,13-ditert-butyl-5,17-diphenylnonacyclo[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?
The IUPAC name of 9,13-ditert-butyl-5,17-diphenylnonacyclo[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 58470908) is 9,13-ditert-butyl-5,17-diphenylnonacyclo[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.
What is the SMILES notation for 9,13-ditert-butyl-5,17-diphenylnonacyclo[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?
The canonical SMILES for 9,13-ditert-butyl-5,17-diphenylnonacyclo[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 is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c(c1)c23)c1cccc2c3ccccc3cc6c21.
What is the InChIKey of 9,13-ditert-butyl-5,17-diphenylnonacyclo[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?
The InChIKey is VGMAYBIVPWHOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42/c1-53(2,3)35-24-34-25-36(54(4,5)6)28-46-47(34)45(27-35)51-48(31-16-9-7-10-17-31)43-29-40-39-23-15-22-38-37-21-14-13-20-33(37)26-42(50(38)39)41(40)30-44(43)49(52(46)51)32-18-11-8-12-19-32/h7-30H,1-6H3.
What are the key properties of 9,13-ditert-butyl-5,17-diphenylnonacyclo[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?
9,13-ditert-butyl-5,17-diphenylnonacyclo[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 has a molecular weight of 690.93 g/mol, XLogP of 15.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-ditert-butyl-5,17-diphenylnonacyclo[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 is sourced from PubChem (CID 58470908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).