7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

C47H36 — CID 123245824

IUPAC7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
SMILESCC(C)(C)c1cc2c(cc1-c1ccc3ccc4cccc5ccc1c3c45)C(C)(C)c1c-2c2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/C47H36/c1-46(2,3)39-26-38-40(25-37(39)32-22-20-30-18-17-28-12-10-13-29-21-23-35(32)42(30)41(28)29)47(4,5)45-36-24-19-27-11-6-7-14-31(27)43(36)33-15-8-9-16-34(33)44(38)45/h6-26H,1-5H3
InChIKeyRZLUQLQLSWNRGE-UHFFFAOYSA-N
MW600.81 g/mol
LogP13.31
Rot. Bonds1

About 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene

7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 123245824) has the molecular formula C47H36 and a molecular weight of 600.81 g/mol. Its IUPAC name is 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID123245824
Molecular FormulaC47H36
Molecular Weight600.81 g/mol
Exact Mass600.28
IUPAC Name7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
SMILESCC(C)(C)c1cc2c(cc1-c1ccc3ccc4cccc5ccc1c3c45)C(C)(C)c1c-2c2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/C47H36/c1-46(2,3)39-26-38-40(25-37(39)32-22-20-30-18-17-28-12-10-13-29-21-23-35(32)42(30)41(28)29)47(4,5)45-36-24-19-27-11-6-7-14-31(27)43(36)33-15-8-9-16-34(33)44(38)45/h6-26H,1-5H3
InChIKeyRZLUQLQLSWNRGE-UHFFFAOYSA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.021,30.023,28.031,36]hexatriaconta-1(20),2,4(16),6(15),7,9,11,13,17,21,23,25,27,29,31,33,35-heptadecaene;5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.021,30.024,29.031,36]hexatriaconta-1(20),2,4(16),6(15),7,9,11,13,17,21(30),22,24,26,28,31,33,35-heptadecaene;5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene;5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.026,31]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24,26,28,30,32,34-heptadecaene;16,16,30,30-tetramethyloctacyclo[15.15.0.02,15.03,12.06,11.019,31.020,29.021,26]dotriaconta-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27,31-pentadecaene
CID 157211862
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583
18-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 123431893
15,15-dimethylhexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;ethane;propane
CID 159869299
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.07,16.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6(19),7(16),8,10,12,14,17,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.08,17.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6,8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethylundecacyclo[24.10.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.030,38.033,37]tetraconta-1(36),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33(37),34,39-nonadecaene;20,20,24,24-tetramethylundecacyclo[28.6.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.027,37.034,38]tetraconta-1(37),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 157265694
N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
CID 160987460
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
CID 58261371
2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
CID 58261444
22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725305

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (CID 123245824) is 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is CC(C)(C)c1cc2c(cc1-c1ccc3ccc4cccc5ccc1c3c45)C(C)(C)c1c-2c2ccccc2c2c1ccc1ccccc12.
What is the InChIKey of 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is RZLUQLQLSWNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36/c1-46(2,3)39-26-38-40(25-37(39)32-22-20-30-18-17-28-12-10-13-29-21-23-35(32)42(30)41(28)29)47(4,5)45-36-24-19-27-11-6-7-14-31(27)43(36)33-15-8-9-16-34(33)44(38)45/h6-26H,1-5H3.
What are the key properties of 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 600.81 g/mol, XLogP of 13.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 123245824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).