4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane

C54H76Br2 — CID 160858706

IUPAC4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane
SMILESC.C.CC.CCc1cc(C)cc2c1C1(CC2(C)C)CC(C)(C)c2cc(C)cc(CC)c21.Cc1cc(Br)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(Br)c21
InChIInChI=1S/C27H36.C23H26Br2.C2H6.2CH4/c1-9-19-11-17(3)13-21-23(19)27(15-25(21,5)6)16-26(7,8)22-14-18(4)12-20(10-2)24(22)27;1-13-7-15-19(17(24)9-13)23(11-21(15,3)4)12-22(5,6)16-8-14(2)10-18(25)20(16)23;1-2;;/h11-14H,9-10,15-16H2,1-8H3;7-10H,11-12H2,1-6H3;1-2H3;2*1H4
InChIKeySKEWTAQRFVWRAE-UHFFFAOYSA-N
MW885.01 g/mol
LogP16.85
Rot. Bonds2

About 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane

4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane (PubChem CID 160858706) has the molecular formula C54H76Br2 and a molecular weight of 885.01 g/mol. Its IUPAC name is 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane.

Molecular Properties

Compound Name4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane
PubChem CID160858706
Molecular FormulaC54H76Br2
Molecular Weight885.01 g/mol
Exact Mass882.43
IUPAC Name4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane
SMILESC.C.CC.CCc1cc(C)cc2c1C1(CC2(C)C)CC(C)(C)c2cc(C)cc(CC)c21.Cc1cc(Br)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(Br)c21
InChIInChI=1S/C27H36.C23H26Br2.C2H6.2CH4/c1-9-19-11-17(3)13-21-23(19)27(15-25(21,5)6)16-26(7,8)22-14-18(4)12-20(10-2)24(22)27;1-13-7-15-19(17(24)9-13)23(11-21(15,3)4)12-22(5,6)16-8-14(2)10-18(25)20(16)23;1-2;;/h11-14H,9-10,15-16H2,1-8H3;7-10H,11-12H2,1-6H3;1-2H3;2*1H4
InChIKeySKEWTAQRFVWRAE-UHFFFAOYSA-N
XLogP16.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane?
The IUPAC name of 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane (CID 160858706) is 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane.
What is the SMILES notation for 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane?
The canonical SMILES for 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane is C.C.CC.CCc1cc(C)cc2c1C1(CC2(C)C)CC(C)(C)c2cc(C)cc(CC)c21.Cc1cc(Br)c2c(c1)C(C)(C)CC21CC(C)(C)c2cc(C)cc(Br)c21.
What is the InChIKey of 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane?
The InChIKey is SKEWTAQRFVWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36.C23H26Br2.C2H6.2CH4/c1-9-19-11-17(3)13-21-23(19)27(15-25(21,5)6)16-26(7,8)22-14-18(4)12-20(10-2)24(22)27;1-13-7-15-19(17(24)9-13)23(11-21(15,3)4)12-22(5,6)16-8-14(2)10-18(25)20(16)23;1-2;;/h11-14H,9-10,15-16H2,1-8H3;7-10H,11-12H2,1-6H3;1-2H3;2*1H4.
What are the key properties of 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane?
4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane has a molecular weight of 885.01 g/mol, XLogP of 16.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-dibromo-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];4,4'-diethyl-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene];ethane;methane is sourced from PubChem (CID 160858706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).