16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene

C84H78 — CID 58260687

About 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene

16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene (PubChem CID 58260687) has the molecular formula C84H78 and a molecular weight of 1087.55 g/mol. Its IUPAC name is 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene
• PubChem CID: 58260687
• Molecular Formula: C84H78
• Molecular Weight: 1087.55 g/mol
• Exact Mass: 1086.61
• IUPAC Name: 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)C(C)(C)c2cccc5c6c(c(c-4c25)C3(C)C)C(C)(C)c2cc3c(cc2-6)C(C)(C)c2c4c5c6c(cccc6c2-3)C(C)(C)c2cc(-c3ccc(C(C)(C)C)c6ccccc36)cc(c2-5)C4(C)C)c2ccccc12
• InChI: InChI=1S/C84H78/c1-77(2,3)55-35-33-45(47-25-19-21-27-49(47)55)43-37-61-69-63(39-43)83(15,16)75-71(69)67-51(29-23-31-57(67)79(61,7)8)65-53-41-60-54(42-59(53)81(11,12)73(65)75)66-52-30-24-32-58-68(52)72-70-62(80(58,9)10)38-44(40-64(70)84(17,18)76(72)74(66)82(60,13)14)46-34-36-56(78(4,5)6)50-28-22-20-26-48(46)50/h19-42H,1-18H3
• InChIKey: QMINRLYMHXMJMR-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.55
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene?

The IUPAC name of 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene (CID 58260687) is 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene.

What is the SMILES notation for 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene?

The canonical SMILES for 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)C(C)(C)c2cccc5c6c(c(c-4c25)C3(C)C)C(C)(C)c2cc3c(cc2-6)C(C)(C)c2c4c5c6c(cccc6c2-3)C(C)(C)c2cc(-c3ccc(C(C)(C)C)c6ccccc36)cc(c2-5)C4(C)C)c2ccccc12.

What is the InChIKey of 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene?

The InChIKey is QMINRLYMHXMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78/c1-77(2,3)55-35-33-45(47-25-19-21-27-49(47)55)43-37-61-69-63(39-43)83(15,16)75-71(69)67-51(29-23-31-57(67)79(61,7)8)65-53-41-60-54(42-59(53)81(11,12)73(65)75)66-52-30-24-32-58-68(52)72-70-62(80(58,9)10)38-44(40-64(70)84(17,18)76(72)74(66)82(60,13)14)46-34-36-56(78(4,5)6)50-28-22-20-26-48(46)50/h19-42H,1-18H3.

What are the key properties of 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene?

16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene has a molecular weight of 1087.55 g/mol, XLogP of 22.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16,37-bis(4-tert-butylnaphthalen-1-yl)-10,10,13,13,31,31,34,34,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.05,42.06,32.07,30.09,28.011,27.012,20.014,19.021,26.033,41.035,40]tetratetraconta-1,3,5(42),6(32),7,9(28),11(27),12(20),14,16,18,21(26),22,24,29,33(41),35,37,39-nonadecaene is sourced from PubChem (CID 58260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).