CID 89302466

C79H70Br2 — CID 89302466

IUPAC—
SMILESCC1=CC2c3cc(C)c(C)cc3C3(c4cc(Br)ccc4-c4cc5c(cc43)-c3cc4c(cc3C5(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)-c3ccc(Br)cc3C43c4cc(C)c(C)cc4-c4cc(C)c(C)cc43)C2C=C1C
InChIInChI=1S/C79H70Br2/c1-41-27-57-58-28-42(2)46(6)32-66(58)78(65(57)31-45(41)5)69-35-53(80)23-25-55(69)61-37-71-63(39-73(61)78)64-40-74-62(38-72(64)77(71,51-19-15-49(16-20-51)75(9,10)11)52-21-17-50(18-22-52)76(12,13)14)56-26-24-54(81)36-70(56)79(74)67-33-47(7)43(3)29-59(67)60-30-44(4)48(8)34-68(60)79/h15-40,57,65H,1-14H3
InChIKeyPYXHBQGMVOWFSQ-UHFFFAOYSA-N
MW1179.24 g/mol
LogP21.30
Rot. Bonds2

About CID 89302466

CID 89302466 (PubChem CID 89302466) has the molecular formula C79H70Br2 and a molecular weight of 1179.24 g/mol.

Molecular Properties

Compound NameCID 89302466
PubChem CID89302466
Molecular FormulaC79H70Br2
Molecular Weight1179.24 g/mol
Exact Mass1176.38
IUPAC Name—
SMILESCC1=CC2c3cc(C)c(C)cc3C3(c4cc(Br)ccc4-c4cc5c(cc43)-c3cc4c(cc3C5(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)-c3ccc(Br)cc3C43c4cc(C)c(C)cc4-c4cc(C)c(C)cc43)C2C=C1C
InChIInChI=1S/C79H70Br2/c1-41-27-57-58-28-42(2)46(6)32-66(58)78(65(57)31-45(41)5)69-35-53(80)23-25-55(69)61-37-71-63(39-73(61)78)64-40-74-62(38-72(64)77(71,51-19-15-49(16-20-51)75(9,10)11)52-21-17-50(18-22-52)76(12,13)14)56-26-24-54(81)36-70(56)79(74)67-33-47(7)43(3)29-59(67)60-30-44(4)48(8)34-68(60)79/h15-40,57,65H,1-14H3
InChIKeyPYXHBQGMVOWFSQ-UHFFFAOYSA-N
XLogP21.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.24
LogP ≤ 521.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 89302466?
The IUPAC name of CID 89302466 (CID 89302466) is not available.
What is the SMILES notation for CID 89302466?
The canonical SMILES for CID 89302466 is CC1=CC2c3cc(C)c(C)cc3C3(c4cc(Br)ccc4-c4cc5c(cc43)-c3cc4c(cc3C5(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)-c3ccc(Br)cc3C43c4cc(C)c(C)cc4-c4cc(C)c(C)cc43)C2C=C1C.
What is the InChIKey of CID 89302466?
The InChIKey is PYXHBQGMVOWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H70Br2/c1-41-27-57-58-28-42(2)46(6)32-66(58)78(65(57)31-45(41)5)69-35-53(80)23-25-55(69)61-37-71-63(39-73(61)78)64-40-74-62(38-72(64)77(71,51-19-15-49(16-20-51)75(9,10)11)52-21-17-50(18-22-52)76(12,13)14)56-26-24-54(81)36-70(56)79(74)67-33-47(7)43(3)29-59(67)60-30-44(4)48(8)34-68(60)79/h15-40,57,65H,1-14H3.
What are the key properties of CID 89302466?
CID 89302466 has a molecular weight of 1179.24 g/mol, XLogP of 21.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89302466 is sourced from PubChem (CID 89302466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).